5-methanesulfonyl-2-methyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidin-4-amine

• ChemBase编号: 853904
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: n1c(n(c2c1cccc2)C)CCCNc1c(S(=O)(=O)C)cnc(n1)C
• Canonical SMILES: Cc1ncc(c(n1)NCCCc1nc2c(n1C)cccc2)S(=O)(=O)C
• InChI: InChI=1S/C17H21N5O2S/c1-12-19-11-15(25(3,23)24)17(20-12)18-10-6-9-16-21-13-7-4-5-8-14(13)22(16)2/h4-5,7-8,11H,6,9-10H2,1-3H3,(H,18,19,20)
• InChIKey: GQKIACPNHJPMSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methanesulfonyl-2-methyl-N-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]pyrimidin-4-amine
• IUPAC传统名: 5-methanesulfonyl-2-methyl-N-[3-(1-methyl-1,3-benzodiazol-2-yl)propyl]pyrimidin-4-amine
• 别名: 2-methyl-N-[3-(1-methyl-1H-benzimidazol-2-yl)propyl]-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.962725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9142975
• LogD (pH = 7.4): 1.495975
• Log P: 1.5137174
• 摩尔折射率: 99.0588 cm^3
• 极化性: 38.54137 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.61
• LOG S: -4.35
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 6