3-(2-ethyl-1H-imidazol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide

• ChemBase编号: 485352
• 分子式: C15H21N5O
• 平均质量: 287.36014
• 单一同位素质量: 287.17461032
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCC(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C15H21N5O/c1-2-12-16-7-10-19(12)9-6-15(21)18-14-11-17-13-5-3-4-8-20(13)14/h7,10-11H,2-6,8-9H2,1H3,(H,18,21)
• InChIKey: JDYCLKYGOSUBCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-ethyl-1H-imidazol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• IUPAC传统名: 3-(2-ethylimidazol-1-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}propanamide
• 别名: 3-(2-ethyl-1H-imidazol-1-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)propanamide

理论计算性质

JChem

• Acid pKa: 13.791018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.63442683
• LogD (pH = 7.4): 0.8129467
• Log P: 1.0404838
• 摩尔折射率: 81.0802 cm^3
• 极化性: 30.373678 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.95
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5