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

• ChemBase编号: 334527
• 分子式: C16H19N5O
• 平均质量: 297.35496
• 单一同位素质量: 297.15896025
• SMILES: n1c2n(cc1CNC(=O)CCn1c(ncc1)CC)cccc2
• Canonical SMILES: CCc1nccn1CCC(=O)NCc1nc2n(c1)cccc2
• InChI: InChI=1S/C16H19N5O/c1-2-14-17-7-10-20(14)9-6-16(22)18-11-13-12-21-8-4-3-5-15(21)19-13/h3-5,7-8,10,12H,2,6,9,11H2,1H3,(H,18,22)
• InChIKey: VWBXZXSHZHQHCT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.281296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9037976
• LogD (pH = 7.4): 0.41498736
• Log P: 0.62603056
• 摩尔折射率: 84.4488 cm^3
• 极化性: 31.873829 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.69
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 6