N-[(1-ethyl-1H-indazol-3-yl)methyl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase编号: 774589
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1n(c2c(c1CNC(=O)c1c(nc(nc1)c1ncccc1)O)cccc2)CC
• Canonical SMILES: CCn1nc(c2c1cccc2)CNC(=O)c1cnc(nc1O)c1ccccn1
• InChI: InChI=1S/C20H18N6O2/c1-2-26-17-9-4-3-7-13(17)16(25-26)12-23-19(27)14-11-22-18(24-20(14)28)15-8-5-6-10-21-15/h3-11H,2,12H2,1H3,(H,23,27)(H,22,24,28)
• InChIKey: HNHLNIRWODGQQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.612208
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2343123
• LogD (pH = 7.4): 3.2340932
• Log P: 3.234352
• 摩尔折射率: 125.9441 cm^3
• 极化性: 40.718555 Å^3
• 极化表面积: 105.82 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: 2
• Log P: 2.55
• LOG S: -4.11
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5