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

• ChemBase编号: 762535
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(n(c(=O)n(c(=O)c1)C)C)C(=O)N(Cc1ncccc1)C1CCCCC1
• Canonical SMILES: O=c1cc(C(=O)N(C2CCCCC2)Cc2ccccn2)n(c(=O)n1C)C
• InChI: InChI=1S/C19H24N4O3/c1-21-16(12-17(24)22(2)19(21)26)18(25)23(15-9-4-3-5-10-15)13-14-8-6-7-11-20-14/h6-8,11-12,15H,3-5,9-10,13H2,1-2H3
• InChIKey: SWWRTPKJCJVPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-1,3-dimethyl-2,6-dioxo-N-(pyridin-2-ylmethyl)-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC传统名: N-cyclohexyl-1,3-dimethyl-2,6-dioxo-N-(pyridin-2-ylmethyl)pyrimidine-4-carboxamide
• 别名: N-cyclohexyl-1,3-dimethyl-2,6-dioxo-N-(2-pyridinylmethyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2299793
• LogD (pH = 7.4): 1.247413
• Log P: 1.2476403
• 摩尔折射率: 97.6313 cm^3
• 极化性: 37.163506 Å^3
• 极化表面积: 73.82 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: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -1.95
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 4