6-chloro-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,2-dimethylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 601092
• 分子式: C18H25ClN4O
• 平均质量: 348.8703
• 单一同位素质量: 348.17168912
• SMILES: c1(n2c(nc1C)ccc(c2)Cl)C(=O)N(CCN(C1CCCC1)C)C
• Canonical SMILES: CN(C1CCCC1)CCN(C(=O)c1c(C)nc2n1cc(Cl)cc2)C
• InChI: InChI=1S/C18H25ClN4O/c1-13-17(23-12-14(19)8-9-16(23)20-13)18(24)22(3)11-10-21(2)15-6-4-5-7-15/h8-9,12,15H,4-7,10-11H2,1-3H3
• InChIKey: XWXBOEPHJHLUEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-chloro-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,2-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: 6-chloro-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,2-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: 6-chloro-N-{2-[cyclopentyl(methyl)amino]ethyl}-N,2-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.31

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.3263716
• LogD (pH = 7.4): 0.11097405
• Log P: 2.0863042
• 摩尔折射率: 98.5143 cm^3
• 极化性: 37.14525 Å^3
• 极化表面积: 40.85 Å^2