2-(ethylamino)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide

• ChemBase编号: 599910
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(C(=O)NCC2(N3CCCCC3)CCCCC2)cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C(=O)NCC1(CCCCC1)N1CCCCC1
• InChI: InChI=1S/C19H31N5O/c1-2-20-18-21-13-16(14-22-18)17(25)23-15-19(9-5-3-6-10-19)24-11-7-4-8-12-24/h13-14H,2-12,15H2,1H3,(H,23,25)(H,20,21,22)
• InChIKey: XYQFHFKOTZHSAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylamino)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• IUPAC传统名: 2-(ethylamino)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}pyrimidine-5-carboxamide
• 别名: 2-(ethylamino)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.694856
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0951812
• LogD (pH = 7.4): 0.34390447
• Log P: 2.2244737
• 摩尔折射率: 102.6507 cm^3
• 极化性: 38.36586 Å^3
• 极化表面积: 70.15 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: 2
• Log P: 2.3
• LOG S: -3.68
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6