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

• ChemBase编号: 751686
• 分子式: C20H20N6S
• 平均质量: 376.478
• 单一同位素质量: 376.14701567
• SMILES: c1(c(n(nc1C)c1ccccc1)C)c1nc(ncc1)NCc1nc(sc1)C
• Canonical SMILES: Cc1scc(n1)CNc1nccc(n1)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C20H20N6S/c1-13-19(14(2)26(25-13)17-7-5-4-6-8-17)18-9-10-21-20(24-18)22-11-16-12-27-15(3)23-16/h4-10,12H,11H2,1-3H3,(H,21,22,24)
• InChIKey: CLIKRENOOCXVGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidin-2-amine
• 别名: 4-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 13.846325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.23548
• LogD (pH = 7.4): 3.2388842
• Log P: 3.2389278
• 摩尔折射率: 109.4687 cm^3
• 极化性: 42.210583 Å^3
• 极化表面积: 68.52 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: 3.54
• LOG S: -4.97
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5