6-cyclobutyl-2-(4-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 541115
• 分子式: C24H26N4O
• 平均质量: 386.48944
• 单一同位素质量: 386.21066147
• SMILES: n1c([nH]c(=O)cc1C1CCC1)c1ccc(CN(C2CC2)Cc2ccncc2)cc1
• Canonical SMILES: O=c1cc(nc([nH]1)c1ccc(cc1)CN(C1CC1)Cc1ccncc1)C1CCC1
• InChI: InChI=1S/C24H26N4O/c29-23-14-22(19-2-1-3-19)26-24(27-23)20-6-4-17(5-7-20)15-28(21-8-9-21)16-18-10-12-25-13-11-18/h4-7,10-14,19,21H,1-3,8-9,15-16H2,(H,26,27,29)
• InChIKey: LJNKEZDFJBCNLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-cyclobutyl-2-(4-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-cyclobutyl-2-(4-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-cyclobutyl-2-(4-{[cyclopropyl(pyridin-4-ylmethyl)amino]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.116458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7602527
• LogD (pH = 7.4): 2.5255935
• Log P: 3.049901
• 摩尔折射率: 115.8433 cm^3
• 极化性: 43.987717 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.08
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7