1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

• ChemBase编号: 317811
• 分子式: C19H23N5O4
• 平均质量: 385.41702
• 单一同位素质量: 385.17500424
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N1CCC(C(=O)NCc2ncccc2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)c1cc(=O)n(c(=O)n1C)C)NCc1ccccn1
• InChI: InChI=1S/C19H23N5O4/c1-22-15(11-16(25)23(2)19(22)28)18(27)24-9-6-13(7-10-24)17(26)21-12-14-5-3-4-8-20-14/h3-5,8,11,13H,6-7,9-10,12H2,1-2H3,(H,21,26)
• InChIKey: ABABOSLBTNCBGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
• 别名: 1-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.97986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.079769
• LogD (pH = 7.4): -1.0620177
• Log P: -1.0617862
• 摩尔折射率: 101.7179 cm^3
• 极化性: 38.42999 Å^3
• 极化表面积: 102.92 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: 1
• Log P: -0.98
• LOG S: -1.18
• 极化表面积: 106.3 Å^2
• 可自由旋转的化学键: 4