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

• ChemBase编号: 579552
• 分子式: C18H14N6O3
• 平均质量: 362.34216
• 单一同位素质量: 362.11273834
• SMILES: n1(c2c(CNC(=O)c3cc(=O)[nH]c(=O)[nH]3)cccn2)cnc2c1cccc2
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C18H14N6O3/c25-15-8-13(22-18(27)23-15)17(26)20-9-11-4-3-7-19-16(11)24-10-21-12-5-1-2-6-14(12)24/h1-8,10H,9H2,(H,20,26)(H2,22,23,25,27)
• InChIKey: PEXPLSQMEZKNRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.818269
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.31335345
• LogD (pH = 7.4): 0.43990812
• Log P: 0.45821986
• 摩尔折射率: 106.6668 cm^3
• 极化性: 37.069767 Å^3
• 极化表面积: 118.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.02
• LOG S: -3.13
• 极化表面积: 125.53 Å^2
• 可自由旋转的化学键: 4