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

• ChemBase编号: 708530
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1c[nH]c(=O)[nH]c1=O)CCc1ccccn1
• InChI: InChI=1S/C19H20N6O3/c1-25(10-7-14-6-2-3-8-20-14)16-13(5-4-9-21-16)11-22-17(26)15-12-23-19(28)24-18(15)27/h2-6,8-9,12H,7,10-11H2,1H3,(H,22,26)(H2,23,24,27,28)
• InChIKey: JZLDUZWKBXQUDG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.975536
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7817218
• LogD (pH = 7.4): 0.14158477
• Log P: 0.18327294
• 摩尔折射率: 102.5932 cm^3
• 极化性: 38.464844 Å^3
• 极化表面积: 116.32 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: 5
• 质子供体: 3
• Log P: -0.14
• LOG S: -1.86
• 极化表面积: 123.84 Å^2
• 可自由旋转的化学键: 7