N-cyclohexyl-2-cyclopropyl-6-oxo-N-(pyridin-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

• ChemBase编号: 829928
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C(=O)N(Cc2ncccc2)C2CCCCC2)c(=O)[nH]c(nc1)C1CC1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C1CC1)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C20H24N4O2/c25-19-17(12-22-18(23-19)14-9-10-14)20(26)24(16-7-2-1-3-8-16)13-15-6-4-5-11-21-15/h4-6,11-12,14,16H,1-3,7-10,13H2,(H,22,23,25)
• InChIKey: UXQXQQMCRFNZII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-cyclopropyl-6-oxo-N-(pyridin-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-2-cyclopropyl-4-oxo-N-(pyridin-2-ylmethyl)-3H-pyrimidine-5-carboxamide
• 别名: N-cyclohexyl-2-cyclopropyl-6-oxo-N-(pyridin-2-ylmethyl)-1,6-dihydropyrimidine-5-carboxamide

理论计算性质

JChem

• 摩尔折射率: 97.3865 cm^3
• 极化性: 37.773712 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.947003
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8681077
• LogD (pH = 7.4): 1.8749306
• Log P: 1.885908

Provided by Chembridge

• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1
• Log P: 0.9
• LOG S: -1.24