N-cyclohexyl-2-(ethylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

• ChemBase编号: 516421
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: C(=O)(N(Cc1ncccc1)C1CCCCC1)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)N(C1CCCCC1)Cc1ccccn1
• InChI: InChI=1S/C19H25N5O/c1-2-20-19-22-12-15(13-23-19)18(25)24(17-9-4-3-5-10-17)14-16-8-6-7-11-21-16/h6-8,11-13,17H,2-5,9-10,14H2,1H3,(H,20,22,23)
• InChIKey: PEGWHYQARIQDGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-2-(ethylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-2-(ethylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide
• 别名: N-cyclohexyl-2-(ethylamino)-N-(pyridin-2-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 15.313998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2258954
• LogD (pH = 7.4): 2.2434149
• Log P: 2.243643
• 摩尔折射率: 99.4302 cm^3
• 极化性: 37.053226 Å^3
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.31
• LOG S: -1.49
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 6