N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 763424
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n12c(nc(c2)C)ccc(c1)C(=O)NCC1CN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCC(C1)CNC(=O)c1ccc2n(c1)cc(n2)C
• InChI: InChI=1S/C18H26N4O2/c1-14-11-22-13-16(4-5-17(22)20-14)18(23)19-10-15-6-8-21(12-15)7-3-9-24-2/h4-5,11,13,15H,3,6-10,12H2,1-2H3,(H,19,23)
• InChIKey: SFUPNRNCKIIBID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-{[1-(3-methoxypropyl)pyrrolidin-3-yl]methyl}-2-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.275119
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.9356346
• LogD (pH = 7.4): -1.9953202
• Log P: 0.06261512
• 摩尔折射率: 95.9812 cm^3
• 极化性: 35.953644 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: 1.16
• LOG S: -2.6
• 极化表面积: 58.87 Å^2
• 可自由旋转的化学键: 7