4-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one

• ChemBase ID: 832054
• Molecular Formular: C30H33FN6O4
• Molecular Mass: 560.6192232
• Monoisotopic Mass: 560.25473179
• SMILES: c12n(c(c(c(n1)C)CCC(=O)N1CC(=O)N(CC(C1)OCc1c(F)cccc1)Cc1ccc(cc1)OC)C)ncn2
• Canonical SMILES: COc1ccc(cc1)CN1CC(OCc2ccccc2F)CN(CC1=O)C(=O)CCc1c(C)nc2n(c1C)ncn2
• InChI: InChI=1S/C30H33FN6O4/c1-20-26(21(2)37-30(34-20)32-19-33-37)12-13-28(38)36-16-25(41-18-23-6-4-5-7-27(23)31)15-35(29(39)17-36)14-22-8-10-24(40-3)11-9-22/h4-11,19,25H,12-18H2,1-3H3
• InChIKey: YYTTWKRDXJSRAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• IUPAC Traditional name: 4-(3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}propanoyl)-6-[(2-fluorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]-1,4-diazepan-2-one
• Synonyms: 4-[3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-6-[(2-fluorobenzyl)oxy]-1-(4-methoxybenzyl)-1,4-diazepan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.401354
• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.6598456
• LogD (pH = 7.4): 2.6598468
• Log P: 2.659847
• Molar Refractivity: 163.22 cm^3
• Polarizability: 57.25089 Å^3
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 4.41
• LOG S: -3.17
• Polar Surface Area: 102.16 Å^2
• Rotatable Bonds: 8