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

• ChemBase编号: 523933
• 分子式: C19H21N9O
• 平均质量: 391.42974
• 单一同位素质量: 391.18690634
• SMILES: c1(nn(c2c1cccc2)C)NC(=O)Cn1ncc(c2nc(nc(c2)N)N(C)C)c1
• Canonical SMILES: O=C(Nc1nn(c2c1cccc2)C)Cn1ncc(c1)c1cc(N)nc(n1)N(C)C
• InChI: InChI=1S/C19H21N9O/c1-26(2)19-22-14(8-16(20)23-19)12-9-21-28(10-12)11-17(29)24-18-13-6-4-5-7-15(13)27(3)25-18/h4-10H,11H2,1-3H3,(H2,20,22,23)(H,24,25,29)
• InChIKey: ICAOAVBNZJQXIL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.128934
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3924639
• LogD (pH = 7.4): 1.998602
• Log P: 2.0165133
• 摩尔折射率: 135.6849 cm^3
• 极化性: 42.80965 Å^3
• 极化表面积: 119.78 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: 1.86
• LOG S: -3.65
• 极化表面积: 119.78 Å^2
• 可自由旋转的化学键: 5