5-ethyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 825326
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1oc(c(c1)CN1CCCC1)CC
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H26N4O2/c1-2-15-14(13-22-8-5-6-9-22)11-16(25-15)19(24)21-18-12-20-17-7-3-4-10-23(17)18/h11-12H,2-10,13H2,1H3,(H,21,24)
• InChIKey: PYDGLZSRSXBEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-4-(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: 11.73615
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0195318
• LogD (pH = 7.4): 1.375881
• Log P: 2.1837885
• 摩尔折射率: 98.7816 cm^3
• 极化性: 36.722027 Å^3
• 极化表面积: 63.3 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.86
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5