1,3-dimethyl-2,6-dioxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase编号: 847516
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NCC(N1CCCCC1)c1cnccc1)C
• Canonical SMILES: O=c1cc(C(=O)NCC(c2cccnc2)N2CCCCC2)n(c(=O)n1C)C
• InChI: InChI=1S/C19H25N5O3/c1-22-15(11-17(25)23(2)19(22)27)18(26)21-13-16(14-7-6-8-20-12-14)24-9-4-3-5-10-24/h6-8,11-12,16H,3-5,9-10,13H2,1-2H3,(H,21,26)
• InChIKey: HXDGUNJODVXXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-2,6-dioxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: 1,3-dimethyl-2,6-dioxo-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrimidine-4-carboxamide
• 别名: 1,3-dimethyl-2,6-dioxo-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.97803
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1595442
• LogD (pH = 7.4): -0.44003
• Log P: 0.0719995
• 摩尔折射率: 102.0739 cm^3
• 极化性: 38.69144 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.53
• LOG S: -1.06
• 极化表面积: 89.23 Å^2
• 可自由旋转的化学键: 5