2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylacetamide

• ChemBase编号: 589951
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1c(cc([nH]1)CN(C(=O)Cc1c(nc(nc1C)N)C)C)C(C)(C)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)C(C)(C)C)C)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C17H26N6O/c1-10-13(11(2)20-16(18)19-10)8-15(24)23(6)9-12-7-14(22-21-12)17(3,4)5/h7H,8-9H2,1-6H3,(H,21,22)(H2,18,19,20)
• InChIKey: TVFKQJPGJRQCKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylacetamide
• IUPAC传统名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N-methylacetamide
• 别名: 2-(2-amino-4,6-dimethylpyrimidin-5-yl)-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 14.412328
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1483392
• LogD (pH = 7.4): 1.3174037
• Log P: 1.3200585
• 摩尔折射率: 95.9463 cm^3
• 极化性: 35.473366 Å^3
• 极化表面积: 100.79 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: 4
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.5
• 极化表面积: 100.79 Å^2
• 可自由旋转的化学键: 5