N-cyclohexyl-N-(pyridin-3-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 419553
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: C(=O)(N(Cc1cnccc1)C1CCCCC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(N(C1CCCCC1)Cc1cccnc1)c1cnc(nc1)c1ccncc1
• InChI: InChI=1S/C22H23N5O/c28-22(19-14-25-21(26-15-19)18-8-11-23-12-9-18)27(20-6-2-1-3-7-20)16-17-5-4-10-24-13-17/h4-5,8-15,20H,1-3,6-7,16H2
• InChIKey: WWUKQKZVUIKIKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-(pyridin-3-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-cyclohexyl-N-(pyridin-3-ylmethyl)-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-cyclohexyl-2-pyridin-4-yl-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5269587
• LogD (pH = 7.4): 2.6006758
• Log P: 2.601717
• 摩尔折射率: 118.3182 cm^3
• 极化性: 41.612457 Å^3
• 极化表面积: 71.87 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: 0
• Log P: 1.61
• LOG S: -2.0
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 5