1-methyl-2-[2-(propan-2-yl)pyrimidin-5-yl]-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole

• ChemBase编号: 866106
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: S(=O)(=O)(c1cc2nc(n(c2cc1)C)c1cnc(nc1)C(C)C)N1CCCC1
• Canonical SMILES: CC(c1ncc(cn1)c1nc2c(n1C)ccc(c2)S(=O)(=O)N1CCCC1)C
• InChI: InChI=1S/C19H23N5O2S/c1-13(2)18-20-11-14(12-21-18)19-22-16-10-15(6-7-17(16)23(19)3)27(25,26)24-8-4-5-9-24/h6-7,10-13H,4-5,8-9H2,1-3H3
• InChIKey: BDPCODQZFIDSSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-[2-(propan-2-yl)pyrimidin-5-yl]-5-(pyrrolidine-1-sulfonyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(2-isopropylpyrimidin-5-yl)-1-methyl-5-(pyrrolidine-1-sulfonyl)-1,3-benzodiazole
• 别名: 2-(2-isopropylpyrimidin-5-yl)-1-methyl-5-(pyrrolidin-1-ylsulfonyl)-1H-benzimidazole

理论计算性质

JChem

• Log P: 2.8703935
• 摩尔折射率: 114.9492 cm^3
• 极化性: 42.25054 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.868336
• LogD (pH = 7.4): 2.8703675

Provided by Chembridge

• Log P: 2.61
• LOG S: -4.46
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0