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

• ChemBase编号: 456057
• 分子式: C16H19N5O4
• 平均质量: 345.35316
• 单一同位素质量: 345.14370411
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1c(N2CC(O)CCC2)nccc1
• Canonical SMILES: OC1CCCN(C1)c1ncccc1CNC(=O)c1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C16H19N5O4/c22-11-4-2-6-21(9-11)14-10(3-1-5-17-14)8-18-15(24)12-7-13(23)20-16(25)19-12/h1,3,5,7,11,22H,2,4,6,8-9H2,(H,18,24)(H2,19,20,23,25)
• InChIKey: OVNONVKCNQPBGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-{[2-(3-hydroxypiperidin-1-yl)pyridin-3-yl]methyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• 别名: N-{[2-(3-hydroxypiperidin-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: 8.819106
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.5061587
• LogD (pH = 7.4): -0.8652679
• Log P: -0.82616645
• 摩尔折射率: 90.6948 cm^3
• 极化性: 33.487583 Å^3
• 极化表面积: 123.66 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: 4
• Log P: -1.83
• LOG S: -1.47
• 极化表面积: 131.18 Å^2
• 可自由旋转的化学键: 4