N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 564714
• 分子式: C15H16ClN5O2S
• 平均质量: 365.83784
• 单一同位素质量: 365.07132346
• SMILES: n1c(c2c(n1C)cccc2Cl)CNc1c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: Cc1ncc(c(n1)NCc1nn(c2c1c(Cl)ccc2)C)S(=O)(=O)C
• InChI: InChI=1S/C15H16ClN5O2S/c1-9-17-8-13(24(3,22)23)15(19-9)18-7-11-14-10(16)5-4-6-12(14)21(2)20-11/h4-6,8H,7H2,1-3H3,(H,17,18,19)
• InChIKey: DJRVSOORZXMZHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[(4-chloro-1-methylindazol-3-yl)methyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N-[(4-chloro-1-methyl-1H-indazol-3-yl)methyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 13.967326
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4812258
• LogD (pH = 7.4): 1.4814998
• Log P: 1.4815034
• 摩尔折射率: 105.9839 cm^3
• 极化性: 36.84458 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.86
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4