2-{4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl}-6-butyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 395367
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1([nH]c(=O)cc(n1)CCCC)c1ccc(CN2CCN(C(=O)C)CCC2)cc1
• Canonical SMILES: CCCCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCN(CC1)C(=O)C
• InChI: InChI=1S/C22H30N4O2/c1-3-4-6-20-15-21(28)24-22(23-20)19-9-7-18(8-10-19)16-25-11-5-12-26(14-13-25)17(2)27/h7-10,15H,3-6,11-14,16H2,1-2H3,(H,23,24,28)
• InChIKey: OAJARSXZRMEKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl}-6-butyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-{4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl}-6-butyl-3H-pyrimidin-4-one
• Synonyms: 2-{4-[(4-acetyl-1,4-diazepan-1-yl)methyl]phenyl}-6-butylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.101612
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3535556
• LogD (pH = 7.4): 1.3917792
• Log P: 1.7407429
• Molar Refractivity: 113.2947 cm^3
• Polarizability: 42.74618 Å^3
• Polar Surface Area: 65.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.65
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 6