2-(1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}azetidin-3-yl)pyridine

• ChemBase编号: 629493
• 分子式: C18H18N4O
• 平均质量: 306.36172
• 单一同位素质量: 306.14806122
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2C(=O)N1CC(C1)c1ccccn1)C
• InChI: InChI=1S/C18H18N4O/c1-12-6-8-22-16(9-12)20-13(2)17(22)18(23)21-10-14(11-21)15-5-3-4-7-19-15/h3-9,14H,10-11H2,1-2H3
• InChIKey: LIHJFZBPYJRWMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{2,7-dimethylimidazo[1,2-a]pyridine-3-carbonyl}azetidin-3-yl)pyridine
• 别名: 2,7-dimethyl-3-[(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): 1.1246781
• LogD (pH = 7.4): 1.2270082
• Log P: 1.228412
• 摩尔折射率: 89.0392 cm^3
• 极化性: 33.144936 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: 1.21
• LOG S: -1.17
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2