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

• ChemBase编号: 561649
• 分子式: C15H16ClN5O2S
• 平均质量: 365.83784
• 单一同位素质量: 365.07132346
• SMILES: c1(c(nc(nc1)C)N(Cc1nc2c([nH]1)ccc(c2)Cl)C)S(=O)(=O)C
• Canonical SMILES: Clc1ccc2c(c1)nc([nH]2)CN(c1nc(C)ncc1S(=O)(=O)C)C
• InChI: InChI=1S/C15H16ClN5O2S/c1-9-17-7-13(24(3,22)23)15(18-9)21(2)8-14-19-11-5-4-10(16)6-12(11)20-14/h4-7H,8H2,1-3H3,(H,19,20)
• InChIKey: YDVIJHZSHLMOTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.36918
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9423538
• LogD (pH = 7.4): 2.0218682
• Log P: 2.0230303
• 摩尔折射率: 93.7473 cm^3
• 极化性: 36.916084 Å^3
• 极化表面积: 91.84 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: 1.13
• LOG S: -3.86
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 4