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

• ChemBase编号: 708083
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c1(nc2c(n1C)cccc2)C1N(Cc2nc3n(c2)cc(cc3)C)CCC1
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)CN1CCCC1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C21H23N5/c1-15-9-10-20-22-16(14-26(20)12-15)13-25-11-5-8-19(25)21-23-17-6-3-4-7-18(17)24(21)2/h3-4,6-7,9-10,12,14,19H,5,8,11,13H2,1-2H3
• InChIKey: CPJVFLRLSMJGQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9277188
• LogD (pH = 7.4): 3.1238995
• Log P: 3.221167
• 摩尔折射率: 104.0312 cm^3
• 极化性: 40.765537 Å^3
• 极化表面积: 38.36 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: 0
• Log P: 3.22
• LOG S: -4.57
• 极化表面积: 38.36 Å^2
• 可自由旋转的化学键: 3