4-hydroxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide

• ChemBase编号: 546625
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c1(C(=O)N(C(Cc2nccc(c2)C)C)C)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cnc(nc1O)c1cccnc1)C)C
• InChI: InChI=1S/C20H21N5O2/c1-13-6-8-22-16(9-13)10-14(2)25(3)20(27)17-12-23-18(24-19(17)26)15-5-4-7-21-11-15/h4-9,11-12,14H,10H2,1-3H3,(H,23,24,26)
• InChIKey: VNZDFZPCAOKODM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-3-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-2-pyridin-3-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.742894
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.955645
• LogD (pH = 7.4): 3.1587849
• Log P: 3.1623323
• 摩尔折射率: 113.2356 cm^3
• 极化性: 39.190804 Å^3
• 极化表面积: 92.1 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: 0.97
• LOG S: -1.38
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5