2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase编号: 635369
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: c1(cc(nn1C)C1CC1)NC(=O)Cn1ncc(c2nc(nc(c2)N)N(C)C)c1
• Canonical SMILES: Nc1cc(nc(n1)N(C)C)c1cnn(c1)CC(=O)Nc1cc(nn1C)C1CC1
• InChI: InChI=1S/C18H23N9O/c1-25(2)18-21-13(6-15(19)22-18)12-8-20-27(9-12)10-17(28)23-16-7-14(11-4-5-11)24-26(16)3/h6-9,11H,4-5,10H2,1-3H3,(H,23,28)(H2,19,21,22)
• InChIKey: OOAWFLBFCRPBCH-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-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC传统名: 2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]pyrazol-1-yl}-N-(5-cyclopropyl-2-methylpyrazol-3-yl)acetamide
• 别名: 2-{4-[6-amino-2-(dimethylamino)pyrimidin-4-yl]-1H-pyrazol-1-yl}-N-(3-cyclopropyl-1-methyl-1H-pyrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 13.0561
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.7792225
• LogD (pH = 7.4): 1.3857956
• Log P: 1.4036353
• 摩尔折射率: 130.2877 cm^3
• 极化性: 40.037533 Å^3
• 极化表面积: 119.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.19
• LOG S: -3.0
• 极化表面积: 119.78 Å^2
• 可自由旋转的化学键: 6