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

• ChemBase编号: 328628
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(CCc2ncccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1CCc1ccccn1
• InChI: InChI=1S/C19H22N4/c1-14-7-8-16-17(13-14)22-19(21-16)18-6-4-11-23(18)12-9-15-5-2-3-10-20-15/h2-3,5,7-8,10,13,18H,4,6,9,11-12H2,1H3,(H,21,22)
• InChIKey: UOBYNUKHJMZAIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.614042
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7468897
• LogD (pH = 7.4): 2.512861
• Log P: 3.2305276
• 摩尔折射率: 91.7986 cm^3
• 极化性: 36.93302 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -1.34
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 4