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

• ChemBase编号: 760064
• 分子式: C18H16N6S
• 平均质量: 348.42484
• 单一同位素质量: 348.11571554
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(ncc1)NCc1nc(cs1)C
• Canonical SMILES: Cc1csc(n1)CNc1nccc(n1)c1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H16N6S/c1-13-12-25-17(22-13)10-20-18-19-8-7-16(23-18)14-9-21-24(11-14)15-5-3-2-4-6-15/h2-9,11-12H,10H2,1H3,(H,19,20,23)
• InChIKey: CCKMWOUAEXTSBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(4-methyl-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: 13.566004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9058747
• LogD (pH = 7.4): 2.9079692
• Log P: 2.9079964
• 摩尔折射率: 99.7275 cm^3
• 极化性: 38.68405 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: 3.15
• LOG S: -4.43
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5