6,7-dimethyl-2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase编号: 702875
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1c([nH]c2c1ccc(c2C)C)CN1C(c2ncccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1C)[nH]c(n2)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C19H22N4/c1-13-8-9-16-19(14(13)2)22-18(21-16)12-23-11-5-7-17(23)15-6-3-4-10-20-15/h3-4,6,8-10,17H,5,7,11-12H2,1-2H3,(H,21,22)
• InChIKey: SDOADVBZLGSCSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethyl-2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-1H-1,3-benzodiazole
• IUPAC传统名: 4,5-dimethyl-2-{[2-(pyridin-2-yl)pyrrolidin-1-yl]methyl}-3H-1,3-benzodiazole
• 别名: 6,7-dimethyl-2-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.073813
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4791396
• LogD (pH = 7.4): 3.4605498
• Log P: 3.5069363
• 摩尔折射率: 92.1404 cm^3
• 极化性: 36.92873 Å^3
• 极化表面积: 44.81 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: 3.24
• LOG S: -1.9
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3