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

• ChemBase编号: 559109
• 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)c1ncccc1)O
• Canonical SMILES: Cc1ccnc(c1)CC(N(C(=O)c1cnc(nc1O)c1ccccn1)C)C
• InChI: InChI=1S/C20H21N5O2/c1-13-7-9-21-15(10-13)11-14(2)25(3)20(27)16-12-23-18(24-19(16)26)17-6-4-5-8-22-17/h4-10,12,14H,11H2,1-3H3,(H,23,24,26)
• InChIKey: HGANGKBRYCAXBV-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-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-methyl-N-[1-(4-methylpyridin-2-yl)propan-2-yl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-methyl-N-[1-methyl-2-(4-methylpyridin-2-yl)ethyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.613164
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3506908
• LogD (pH = 7.4): 3.545921
• Log P: 3.5494454
• 摩尔折射率: 112.8636 cm^3
• 极化性: 39.197525 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: 0.96
• LOG S: -1.37
• 极化表面积: 92.1 Å^2
• 可自由旋转的化学键: 5