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

• ChemBase编号: 366995
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)c1oc(cc1)CN(C)C
• Canonical SMILES: CN(Cc1ccc(o1)C(=O)Nc1cnc2n1CCCC2)C
• InChI: InChI=1S/C15H20N4O2/c1-18(2)10-11-6-7-12(21-11)15(20)17-14-9-16-13-5-3-4-8-19(13)14/h6-7,9H,3-5,8,10H2,1-2H3,(H,17,20)
• InChIKey: RKZPJZDLOYENCD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.371413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.688766
• LogD (pH = 7.4): 0.5810512
• Log P: 0.9759086
• 摩尔折射率: 81.4444 cm^3
• 极化性: 30.171972 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: 1.33
• LOG S: -2.44
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 4