6-(aminomethyl)-2-[4-({[2-(dimethylamino)-1-phenylethyl](methyl)amino}methyl)phenyl]-3,4-dihydropyrimidin-4-one

• ChemBase编号: 605364
• 分子式: C23H29N5O
• 平均质量: 391.50926
• 单一同位素质量: 391.23721057
• SMILES: c1([nH]c(=O)cc(n1)CN)c1ccc(CN(C(CN(C)C)c2ccccc2)C)cc1
• Canonical SMILES: NCc1cc(=O)[nH]c(n1)c1ccc(cc1)CN(C(c1ccccc1)CN(C)C)C
• InChI: InChI=1S/C23H29N5O/c1-27(2)16-21(18-7-5-4-6-8-18)28(3)15-17-9-11-19(12-10-17)23-25-20(14-24)13-22(29)26-23/h4-13,21H,14-16,24H2,1-3H3,(H,25,26,29)
• InChIKey: YGZKTKSUSUPIFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.419079
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9222407
• LogD (pH = 7.4): -0.6958386
• Log P: 1.4808674
• 摩尔折射率: 119.8851 cm^3
• 极化性: 45.733883 Å^3
• 极化表面积: 73.96 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.38
• 极化表面积: 78.25 Å^2
• 可自由旋转的化学键: 8