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

• ChemBase ID: 863309
• Molecular Formular: C19H24FN5O
• Molecular Mass: 357.4251632
• Monoisotopic Mass: 357.19648863
• SMILES: N1(C(CN(c2cc(ncn2)N)CCC1=O)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CC(C1CN(CCC(=O)N1Cc1ccc(cc1)F)c1ncnc(c1)N)C
• InChI: InChI=1S/C19H24FN5O/c1-13(2)16-11-24(18-9-17(21)22-12-23-18)8-7-19(26)25(16)10-14-3-5-15(20)6-4-14/h3-6,9,12-13,16H,7-8,10-11H2,1-2H3,(H2,21,22,23)
• InChIKey: CWNDEZZQFUMXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3453437
• LogD (pH = 7.4): 2.6626022
• Log P: 2.8728943
• Molar Refractivity: 101.1523 cm^3
• Polarizability: 37.13291 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.37
• LOG S: -3.83
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 4