4-hydroxy-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 634566
• 分子式: C18H20N6O3
• 平均质量: 368.3898
• 单一同位素质量: 368.15968853
• SMILES: c1(C(=O)N(Cc2cn(nc2)C)CCOC)c(nc(nc1)c1ncccc1)O
• Canonical SMILES: COCCN(C(=O)c1cnc(nc1O)c1ccccn1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H20N6O3/c1-23-11-13(9-21-23)12-24(7-8-27-2)18(26)14-10-20-16(22-17(14)25)15-5-3-4-6-19-15/h3-6,9-11H,7-8,12H2,1-2H3,(H,20,22,25)
• InChIKey: RLZJGRORFMMEMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methoxyethyl)-N-[(1-methylpyrazol-4-yl)methyl]-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• 别名: 4-hydroxy-N-(2-methoxyethyl)-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-2-pyridin-2-ylpyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.607076
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7465652
• LogD (pH = 7.4): 1.7464178
• Log P: 1.7466811
• 摩尔折射率: 121.3302 cm^3
• 极化性: 37.62956 Å^3
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.79
• LOG S: -2.52
• 极化表面积: 106.26 Å^2
• 可自由旋转的化学键: 7