N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide

• ChemBase编号: 607619
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c1(C(=O)NCC2(N3CCOCC3)CCCCC2)cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C21H27N5O2/c27-20(18-14-23-19(24-15-18)17-4-8-22-9-5-17)25-16-21(6-2-1-3-7-21)26-10-12-28-13-11-26/h4-5,8-9,14-15H,1-3,6-7,10-13,16H2,(H,25,27)
• InChIKey: GAVHZLQYDWSGGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• IUPAC传统名: N-{[1-(morpholin-4-yl)cyclohexyl]methyl}-2-(pyridin-4-yl)pyrimidine-5-carboxamide
• 别名: N-{[1-(4-morpholinyl)cyclohexyl]methyl}-2-(4-pyridinyl)-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.118395
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17379919
• LogD (pH = 7.4): 1.2268828
• Log P: 1.3874887
• 摩尔折射率: 117.949 cm^3
• 极化性: 41.775173 Å^3
• 极化表面积: 80.24 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: 6
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.79
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5