6-(aminomethyl)-2-(4-{[2-(2-methylphenyl)pyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 622719
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1([nH]c(=O)cc(n1)CN)c1ccc(CN2C(c3c(C)cccc3)CCC2)cc1
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN1CCCC1c1ccccc1C
• InChI: InChI=1S/C23H26N4O/c1-16-5-2-3-6-20(16)21-7-4-12-27(21)15-17-8-10-18(11-9-17)23-25-19(14-24)13-22(28)26-23/h2-3,5-6,8-11,13,21H,4,7,12,14-15,24H2,1H3,(H,25,26,28)
• InChIKey: YLQSNJRLTSLFCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(aminomethyl)-2-(4-{[2-(2-methylphenyl)pyrrolidin-1-yl]methyl}phenyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 6-(aminomethyl)-2-(4-{[2-(2-methylphenyl)pyrrolidin-1-yl]methyl}phenyl)-3H-pyrimidin-4-one
• 别名: 6-(aminomethyl)-2-(4-{[2-(2-methylphenyl)pyrrolidin-1-yl]methyl}phenyl)pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.05952
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.0981274
• LogD (pH = 7.4): -0.2059171
• Log P: 2.1220908
• 摩尔折射率: 114.4482 cm^3
• 极化性: 43.39573 Å^3
• 极化表面积: 70.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -4.01
• 极化表面积: 75.01 Å^2
• 可自由旋转的化学键: 5