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

• ChemBase编号: 456844
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: C(=O)(N(CC1(N2CCCCC2)CCCCC1)C)c1cnc(nc1)NC
• Canonical SMILES: CNc1ncc(cn1)C(=O)N(CC1(CCCCC1)N1CCCCC1)C
• InChI: InChI=1S/C19H31N5O/c1-20-18-21-13-16(14-22-18)17(25)23(2)15-19(9-5-3-6-10-19)24-11-7-4-8-12-24/h13-14H,3-12,15H2,1-2H3,(H,20,21,22)
• InChIKey: JPIPTXDATOVWAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.820684
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.280433
• LogD (pH = 7.4): 0.04330869
• Log P: 2.091342
• 摩尔折射率: 102.7988 cm^3
• 极化性: 38.365757 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 1.55
• LOG S: -3.04
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5