N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 325563
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1oc(cc1)CN1CCCC1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C17H22N4O2/c22-17(19-16-11-18-15-5-1-2-10-21(15)16)14-7-6-13(23-14)12-20-8-3-4-9-20/h6-7,11H,1-5,8-10,12H2,(H,19,22)
• InChIKey: LAEDEDIXXRGKGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-5-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-(pyrrolidin-1-ylmethyl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-2-furamide

理论计算性质

JChem

• Acid pKa: 11.371427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.6068457
• LogD (pH = 7.4): 0.7605834
• Log P: 1.381706
• 摩尔折射率: 88.9854 cm^3
• 极化性: 33.123394 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 1.54
• LOG S: -2.81
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4