4-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)-2-(pyridin-4-yl)pyridine

• ChemBase编号: 721095
• 分子式: C23H21N5O
• 平均质量: 383.44574
• 单一同位素质量: 383.17461032
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CC(c2cc(ncc2)c2ccncc2)CC1
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)N1CCC(C1)c1ccnc(c1)c1ccncc1
• InChI: InChI=1S/C23H21N5O/c1-16-3-2-11-27-15-21(26-22(16)27)23(29)28-12-7-19(14-28)18-6-10-25-20(13-18)17-4-8-24-9-5-17/h2-6,8-11,13,15,19H,7,12,14H2,1H3
• InChIKey: WQLQGSAAPALSCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)-2-(pyridin-4-yl)pyridine
• IUPAC传统名: 4-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}pyrrolidin-3-yl)-2-(pyridin-4-yl)pyridine
• 别名: 4-{1-[(8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]pyrrolidin-3-yl}-2,4'-bipyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4102345
• LogD (pH = 7.4): 2.4584825
• Log P: 2.4591186
• 摩尔折射率: 112.0354 cm^3
• 极化性: 43.285343 Å^3
• 极化表面积: 63.39 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.28
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 3