5-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 611172
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(cc(oc1CC)C(=O)NCc1n2c(nc1)cccc2)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCc1cnc2n1cccc2
• InChI: InChI=1S/C20H24N4O2/c1-2-17-15(14-23-8-5-6-9-23)11-18(26-17)20(25)22-13-16-12-21-19-7-3-4-10-24(16)19/h3-4,7,10-12H,2,5-6,8-9,13-14H2,1H3,(H,22,25)
• InChIKey: NVQXFQALPWOBHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-{imidazo[1,2-a]pyridin-3-ylmethyl}-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-(imidazo[1,2-a]pyridin-3-ylmethyl)-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.257176
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6149098
• LogD (pH = 7.4): 0.7724826
• Log P: 1.6078646
• 摩尔折射率: 102.5499 cm^3
• 极化性: 38.03316 Å^3
• 极化表面积: 62.78 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.92
• 极化表面积: 62.78 Å^2
• 可自由旋转的化学键: 6