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

• ChemBase编号: 479283
• 分子式: C18H20N4
• 平均质量: 292.3782
• 单一同位素质量: 292.16879666
• SMILES: c1(n2c(nc1C)cccc2)CN1C(c2ncccc2)CCC1
• Canonical SMILES: Cc1nc2n(c1CN1CCCC1c1ccccn1)cccc2
• InChI: InChI=1S/C18H20N4/c1-14-17(22-12-5-3-9-18(22)20-14)13-21-11-6-8-16(21)15-7-2-4-10-19-15/h2-5,7,9-10,12,16H,6,8,11,13H2,1H3
• InChIKey: AJVHBMXOTODJLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-2-yl]pyridine
• IUPAC传统名: 2-[1-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)pyrrolidin-2-yl]pyridine
• 别名: 2-methyl-3-[(2-pyridin-2-ylpyrrolidin-1-yl)methyl]imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.17586862
• LogD (pH = 7.4): 1.6013042
• Log P: 1.9583439
• 摩尔折射率: 88.1679 cm^3
• 极化性: 33.762512 Å^3
• 极化表面积: 33.43 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: 1.72
• LOG S: -0.49
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 3