4-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidin-3-yl)pyridine

• ChemBase编号: 723865
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(C1)c1ccncc1
• Canonical SMILES: O=C(c1cn2c(n1)cccc2C)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C17H16N4O/c1-12-3-2-4-16-19-15(11-21(12)16)17(22)20-9-14(10-20)13-5-7-18-8-6-13/h2-8,11,14H,9-10H2,1H3
• InChIKey: GCVNJVUZFTUQIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidin-3-yl)pyridine
• IUPAC传统名: 4-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidin-3-yl)pyridine
• 别名: 5-methyl-2-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}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): 0.8075231
• LogD (pH = 7.4): 0.92507845
• Log P: 0.9268434
• 摩尔折射率: 84.8368 cm^3
• 极化性: 31.380249 Å^3
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.48
• LOG S: -0.44
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2