N-(1-methyl-1H-indazol-3-yl)-2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

• ChemBase编号: 574821
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c2nc(nc(c2)C)NC)c1
• Canonical SMILES: CNc1nc(C)cc(n1)c1cnn(c1)CC(=O)Nc1nn(c2c1cccc2)C
• InChI: InChI=1S/C19H20N8O/c1-12-8-15(23-19(20-2)22-12)13-9-21-27(10-13)11-17(28)24-18-14-6-4-5-7-16(14)26(3)25-18/h4-10H,11H2,1-3H3,(H,20,22,23)(H,24,25,28)
• InChIKey: OEKJVHZPCDQUJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-methyl-1H-indazol-3-yl)-2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide
• IUPAC传统名: 2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]pyrazol-1-yl}-N-(1-methylindazol-3-yl)acetamide
• 别名: N-(1-methyl-1H-indazol-3-yl)-2-{4-[6-methyl-2-(methylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 11.128929
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7330996
• LogD (pH = 7.4): 1.7468302
• Log P: 1.7470862
• 摩尔折射率: 131.0277 cm^3
• 极化性: 41.59873 Å^3
• 极化表面积: 102.55 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: 2
• Log P: 2.28
• LOG S: -3.89
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 5