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

• ChemBase编号: 315432
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)Nc2n3c(nc2)CCCC3)c(oc(c1)CN(CC)CC)C
• Canonical SMILES: CCN(Cc1oc(c(c1)C(=O)Nc1cnc2n1CCCC2)C)CC
• InChI: InChI=1S/C18H26N4O2/c1-4-21(5-2)12-14-10-15(13(3)24-14)18(23)20-17-11-19-16-8-6-7-9-22(16)17/h10-11H,4-9,12H2,1-3H3,(H,20,23)
• InChIKey: OIDQYZKCLIRZHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.343712
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2762657
• LogD (pH = 7.4): 1.1321274
• Log P: 1.9690846
• 摩尔折射率: 96.2138 cm^3
• 极化性: 35.606495 Å^3
• 极化表面积: 63.3 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: 2.26
• LOG S: -3.54
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6