4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase编号: 556382
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(nc(nc1)c1ccc(cc1)C)O)C(=O)N(CCN1C(C)CCCC1)C
• Canonical SMILES: Cc1ccc(cc1)c1ncc(c(n1)O)C(=O)N(CCN1CCCCC1C)C
• InChI: InChI=1S/C21H28N4O2/c1-15-7-9-17(10-8-15)19-22-14-18(20(26)23-19)21(27)24(3)12-13-25-11-5-4-6-16(25)2/h7-10,14,16H,4-6,11-13H2,1-3H3,(H,22,23,26)
• InChIKey: NIYAKVGHKYGDJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-2-(4-methylphenyl)-N-[2-(2-methylpiperidin-1-yl)ethyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.828029
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5642009
• LogD (pH = 7.4): 3.350976
• Log P: 4.3503146
• 摩尔折射率: 118.9207 cm^3
• 极化性: 41.394714 Å^3
• 极化表面积: 69.56 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: 1
• Log P: 2.9
• LOG S: -4.36
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 5