N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 587594
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCCCN1Cc2c(C1)cccc2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)NCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C20H22N4O/c1-15-7-8-19-22-18(14-24(19)11-15)20(25)21-9-4-10-23-12-16-5-2-3-6-17(16)13-23/h2-3,5-8,11,14H,4,9-10,12-13H2,1H3,(H,21,25)
• InChIKey: AFIAYZIVTSJTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2,3-dihydro-1H-isoindol-2-yl)propyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-[3-(1,3-dihydroisoindol-2-yl)propyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-[3-(1,3-dihydro-2H-isoindol-2-yl)propyl]-6-methylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6771555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.074506
• LogD (pH = 7.4): 1.7934697
• Log P: 2.2874422
• 摩尔折射率: 100.6324 cm^3
• 极化性: 37.48458 Å^3
• 极化表面积: 49.64 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: 3
• 质子供体: 1
• Log P: 2.65
• LOG S: -3.9
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5