3-cyclopentaneamido-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide

• ChemBase编号: 837886
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C20H24N4O2/c25-19(14-6-1-2-7-14)22-16-9-5-8-15(12-16)20(26)23-18-13-21-17-10-3-4-11-24(17)18/h5,8-9,12-14H,1-4,6-7,10-11H2,(H,22,25)(H,23,26)
• InChIKey: SMSTUFRXZBYTHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentaneamido-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• IUPAC传统名: 3-cyclopentaneamido-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• 别名: 3-[(cyclopentylcarbonyl)amino]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.334139
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2951086
• LogD (pH = 7.4): 2.9322228
• Log P: 2.960908
• 摩尔折射率: 102.0975 cm^3
• 极化性: 37.754215 Å^3
• 极化表面积: 76.02 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: 3
• 质子供体: 2
• Log P: 2.52
• LOG S: -3.92
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4