5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-N-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 778353
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(c2nc(ncc2C)NCc2nn(c(c2)c2ccccc2)C)n(ncc1)C
• Canonical SMILES: Cn1nc(cc1c1ccccc1)CNc1ncc(c(n1)c1ccnn1C)C
• InChI: InChI=1S/C20H21N7/c1-14-12-21-20(24-19(14)17-9-10-23-26(17)2)22-13-16-11-18(27(3)25-16)15-7-5-4-6-8-15/h4-12H,13H2,1-3H3,(H,21,22,24)
• InChIKey: WWFVSURDPLOMNX-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-methyl-5-phenyl-1H-pyrazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-methyl-N-[(1-methyl-5-phenylpyrazol-3-yl)methyl]-4-(2-methylpyrazol-3-yl)pyrimidin-2-amine
• 别名: 5-methyl-N-[(1-methyl-5-phenyl-1H-pyrazol-3-yl)methyl]-4-(1-methyl-1H-pyrazol-5-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.3041725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8933635
• LogD (pH = 7.4): 2.8966472
• Log P: 2.8966894
• 摩尔折射率: 129.4559 cm^3
• 极化性: 41.94424 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.37
• 极化表面积: 73.45 Å^2
• 可自由旋转的化学键: 5