1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one

• ChemBase ID: 651006
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: N1(C(CN(c2cc(C3CC3)ncn2)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)c1ncnc(c1)C1CC1)C
• InChI: InChI=1S/C22H27FN4O/c1-15(2)20-13-26(21-11-19(17-5-6-17)24-14-25-21)10-9-22(28)27(20)12-16-3-7-18(23)8-4-16/h3-4,7-8,11,14-15,17,20H,5-6,9-10,12-13H2,1-2H3
• InChIKey: IVROUQSLBGACTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-(propan-2-yl)-1,4-diazepan-5-one
• IUPAC Traditional name: 1-(6-cyclopropylpyrimidin-4-yl)-4-[(4-fluorophenyl)methyl]-3-isopropyl-1,4-diazepan-5-one
• Synonyms: 1-(6-cyclopropyl-4-pyrimidinyl)-4-(4-fluorobenzyl)-3-isopropyl-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7068226
• LogD (pH = 7.4): 4.0127587
• Log P: 4.018529
• Molar Refractivity: 108.1291 cm^3
• Polarizability: 40.697258 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.34
• LOG S: -4.84
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 5