6-chloro-3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 633269
• 分子式: C20H22ClN5O3
• 平均质量: 415.87338
• 单一同位素质量: 415.14111727
• SMILES: c1(c(n2c(n1)ccc(c2)Cl)CN1CCN(C(=O)c2occc2)CC1)C(=O)N(C)C
• Canonical SMILES: Clc1ccc2n(c1)c(CN1CCN(CC1)C(=O)c1ccco1)c(n2)C(=O)N(C)C
• InChI: InChI=1S/C20H22ClN5O3/c1-23(2)20(28)18-15(26-12-14(21)5-6-17(26)22-18)13-24-7-9-25(10-8-24)19(27)16-4-3-11-29-16/h3-6,11-12H,7-10,13H2,1-2H3
• InChIKey: OZCZDZIKWAKEQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 6-chloro-3-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 6-chloro-3-{[4-(2-furoyl)-1-piperazinyl]methyl}-N,N-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.789204
• LogD (pH = 7.4): 0.8957288
• Log P: 0.8972697
• 摩尔折射率: 111.0439 cm^3
• 极化性: 41.074337 Å^3
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.82
• LOG S: -2.44
• 极化表面积: 74.3 Å^2
• 可自由旋转的化学键: 4