6-methyl-2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase编号: 633558
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: c1(C(=O)N2C(c3nc4c([nH]3)cc(cc4)C)CCC2)sc(nc1C)C(C)C
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1C(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C20H24N4OS/c1-11(2)19-21-13(4)17(26-19)20(25)24-9-5-6-16(24)18-22-14-8-7-12(3)10-15(14)23-18/h7-8,10-11,16H,5-6,9H2,1-4H3,(H,22,23)
• InChIKey: OZXAJKADYMHVKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-{1-[4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-[1-(2-isopropyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidin-2-yl]-5-methyl-3H-1,3-benzodiazole
• 别名: 2-{1-[(2-isopropyl-4-methyl-1,3-thiazol-5-yl)carbonyl]-2-pyrrolidinyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.603446
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.613227
• LogD (pH = 7.4): 3.7729638
• Log P: 3.7755003
• 摩尔折射率: 103.3335 cm^3
• 极化性: 40.459087 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.95
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3