N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 607687
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1cccnc1N(Cc1ccccc1)C
• InChI: InChI=1S/C19H19N5O3/c1-24(12-13-6-3-2-4-7-13)17-14(8-5-9-20-17)11-21-18(26)15-10-16(25)23-19(27)22-15/h2-10H,11-12H2,1H3,(H,21,26)(H2,22,23,25,27)
• InChIKey: SHAOYUIBXRHWSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.819135
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.43410265
• LogD (pH = 7.4): 1.0830817
• Log P: 1.1228441
• 摩尔折射率: 101.8039 cm^3
• 极化性: 37.573013 Å^3
• 极化表面积: 103.43 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.85
• 极化表面积: 110.95 Å^2
• 可自由旋转的化学键: 6