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

• ChemBase编号: 535545
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(C(=O)NCC2(N3CCOCC3)CCCCC2)c(ncnc1)C
• Canonical SMILES: O=C(c1cncnc1C)NCC1(CCCCC1)N1CCOCC1
• InChI: InChI=1S/C17H26N4O2/c1-14-15(11-18-13-20-14)16(22)19-12-17(5-3-2-4-6-17)21-7-9-23-10-8-21/h11,13H,2-10,12H2,1H3,(H,19,22)
• InChIKey: GYJBPTNWNOHRDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.223148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.77940285
• LogD (pH = 7.4): 0.61804986
• Log P: 0.7786053
• 摩尔折射率: 89.2863 cm^3
• 极化性: 34.170376 Å^3
• 极化表面积: 67.35 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: 5
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.01
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4