N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase编号: 324756
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCc1c(N(Cc2ccccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c[nH]c(=O)[nH]c1=O)Cc1ccccc1
• InChI: InChI=1S/C19H19N5O3/c1-24(12-13-6-3-2-4-7-13)16-14(8-5-9-20-16)10-21-17(25)15-11-22-19(27)23-18(15)26/h2-9,11H,10,12H2,1H3,(H,21,25)(H2,22,23,26,27)
• InChIKey: VZKNKXYQFOYQFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC传统名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• 别名: N-({2-[benzyl(methyl)amino]pyridin-3-yl}methyl)-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.975348
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.39377946
• LogD (pH = 7.4): 1.0475008
• Log P: 1.0824608
• 摩尔折射率: 100.5729 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