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

• ChemBase编号: 855086
• 分子式: C15H18N6S
• 平均质量: 314.40862
• 单一同位素质量: 314.13136561
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1nc(cs1)CC
• Canonical SMILES: CCc1csc(n1)CNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C15H18N6S/c1-4-11-9-22-14(18-11)7-17-15-16-6-5-13(19-15)12-8-21(3)20-10(12)2/h5-6,8-9H,4,7H2,1-3H3,(H,16,17,19)
• InChIKey: CCPMITPOMRQXBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.563121
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0796475
• LogD (pH = 7.4): 2.0819147
• Log P: 2.081944
• 摩尔折射率: 99.4876 cm^3
• 极化性: 33.77391 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: 1.94
• LOG S: -3.15
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5