1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane

• ChemBase编号: 377338
• 分子式: C19H20ClN5O
• 平均质量: 369.848
• 单一同位素质量: 369.13563797
• SMILES: c1(nc2n(c1)cc(cc2)Cl)C(=O)N1CCN(c2cc(ncc2)C)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCN(CC1)C(=O)c1nc2n(c1)cc(cc2)Cl
• InChI: InChI=1S/C19H20ClN5O/c1-14-11-16(5-6-21-14)23-7-2-8-24(10-9-23)19(26)17-13-25-12-15(20)3-4-18(25)22-17/h3-6,11-13H,2,7-10H2,1H3
• InChIKey: VZNMNMHZLDNFNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• IUPAC传统名: 1-{6-chloroimidazo[1,2-a]pyridine-2-carbonyl}-4-(2-methylpyridin-4-yl)-1,4-diazepane
• 别名: 6-chloro-2-{[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]carbonyl}imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.30717784
• LogD (pH = 7.4): 0.50629175
• Log P: 1.7593341
• 摩尔折射率: 103.0896 cm^3
• 极化性: 38.09904 Å^3
• 极化表面积: 53.74 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: 1.75
• LOG S: -3.39
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 2