2-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}azetidin-3-yl)pyridine

• ChemBase编号: 671646
• 分子式: C16H13ClN4O
• 平均质量: 312.75362
• 单一同位素质量: 312.07778874
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CC(C1)c1ncccc1
• Canonical SMILES: Clc1ccc2n(c1)cc(n2)C(=O)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H13ClN4O/c17-12-4-5-15-19-14(10-20(15)9-12)16(22)21-7-11(8-21)13-3-1-2-6-18-13/h1-6,9-11H,7-8H2
• InChIKey: YUKURHZRVPNRTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}azetidin-3-yl)pyridine
• IUPAC传统名: 2-(1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}azetidin-3-yl)pyridine
• 别名: 6-chloro-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): 1.6163212
• LogD (pH = 7.4): 1.6530287
• Log P: 1.6535144
• 摩尔折射率: 83.9618 cm^3
• 极化性: 31.517328 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: 0.66
• LOG S: -0.74
• 极化表面积: 50.5 Å^2
• 可自由旋转的化学键: 2