N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide

• ChemBase编号: 375060
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(n2c(nc1C)cc(cc2)C)C(=O)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1c(C)nc2n1ccc(c2)C
• InChI: InChI=1S/C19H28N4O2/c1-14-5-9-23-17(11-14)21-15(2)18(23)19(24)20-12-16-6-8-22(13-16)7-4-10-25-3/h5,9,11,16H,4,6-8,10,12-13H2,1-3H3,(H,20,24)
• InChIKey: DEFQINAJGQKOLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2,7-dimethylimidazo[1,2-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 16.04866
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.9563344
• LogD (pH = 7.4): -1.6211909
• Log P: 0.49603763
• 摩尔折射率: 100.8999 cm^3
• 极化性: 37.722168 Å^3
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.99
• LOG S: -3.41
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7