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

• ChemBase编号: 704423
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: c1(nc2n(c1)cccc2C)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: O=C(c1cn2c(n1)c(C)ccc2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C17H16N4O/c1-12-5-4-8-20-11-15(19-16(12)20)17(22)21-9-13(10-21)14-6-2-3-7-18-14/h2-8,11,13H,9-10H2,1H3
• InChIKey: VNSRZHWLBOMOCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{8-methylimidazo[1,2-a]pyridine-2-carbonyl}azetidin-3-yl)pyridine
• 别名: 8-methyl-2-[(3-pyridin-2-ylazetidin-1-yl)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): 1.5219024
• LogD (pH = 7.4): 1.562357
• Log P: 1.5628911
• 摩尔折射率: 84.1982 cm^3
• 极化性: 31.380867 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