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

• ChemBase编号: 677664
• 分子式: C19H18N6S
• 平均质量: 362.45142
• 单一同位素质量: 362.13136561
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NCc1nc(c(s1)C)C
• Canonical SMILES: Cc1sc(nc1C)CNc1nccc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H18N6S/c1-13-14(2)26-18(23-13)11-21-19-20-9-8-17(24-19)15-10-22-25(12-15)16-6-4-3-5-7-16/h3-10,12H,11H2,1-2H3,(H,20,21,24)
• InChIKey: XQWPULSGNKHYJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.565721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5512834
• LogD (pH = 7.4): 3.5538244
• Log P: 3.553857
• 摩尔折射率: 104.7838 cm^3
• 极化性: 40.44649 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: 3.6
• LOG S: -4.91
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5