5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-2-amine

• ChemBase编号: 840868
• 分子式: C16H21N7
• 平均质量: 311.38484
• 单一同位素质量: 311.18584371
• SMILES: c1(c2nc(ncc2C)NCc2cn(nc2)C(C)C)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)NCc1cnn(c1)C(C)C
• InChI: InChI=1S/C16H21N7/c1-11(2)23-10-13(9-20-23)8-18-16-17-7-12(3)15(21-16)14-5-6-19-22(14)4/h5-7,9-11H,8H2,1-4H3,(H,17,18,21)
• InChIKey: DTTFKGMWDGADIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}pyrimidin-2-amine
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-5-methyl-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-5-methyl-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• LogD (pH = 5.5): 2.017899
• LogD (pH = 7.4): 2.02133
• Log P: 2.021374
• 摩尔折射率: 114.1318 cm^3
• 极化性: 34.64381 Å^3
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.973569
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.73
• LOG S: -2.94
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1