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

• ChemBase编号: 724951
• 分子式: C19H20N6O3
• 平均质量: 380.4005
• 单一同位素质量: 380.15968853
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1c(N(CCc2ncccc2)C)nccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1cccnc1N(CCc1ccccn1)C
• InChI: InChI=1S/C19H20N6O3/c1-25(10-7-14-6-2-3-8-20-14)17-13(5-4-9-21-17)12-22-18(27)15-11-16(26)24-19(28)23-15/h2-6,8-9,11H,7,10,12H2,1H3,(H,22,27)(H2,23,24,26,28)
• InChIKey: WXBFJLLUJGZVNS-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]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-[(2-{methyl[2-(pyridin-2-yl)ethyl]amino}pyridin-3-yl)methyl]-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-({2-[methyl(2-pyridin-2-ylethyl)amino]pyridin-3-yl}methyl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.8194065
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.7413986
• LogD (pH = 7.4): 0.17716575
• Log P: 0.22365634
• 摩尔折射率: 103.8242 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