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

• ChemBase编号: 708991
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: c1(nc2c([nH]1)cc(cc2)C)C1N(Cc2cnccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(n2)C1CCCN1Cc1cccnc1
• InChI: InChI=1S/C18H20N4/c1-13-6-7-15-16(10-13)21-18(20-15)17-5-3-9-22(17)12-14-4-2-8-19-11-14/h2,4,6-8,10-11,17H,3,5,9,12H2,1H3,(H,20,21)
• InChIKey: VEHYKGKKGLHWFZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2651603
• LogD (pH = 7.4): 2.7189
• Log P: 2.912043
• 摩尔折射率: 87.6214 cm^3
• 极化性: 35.16288 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: 2.11
• LOG S: -0.83
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 3