2-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2,3-dihydro-1H-isoindole

• ChemBase编号: 559019
• 分子式: C21H22N4O
• 平均质量: 346.42558
• 单一同位素质量: 346.17936134
• SMILES: c1(c(n2c(n1)cccc2)CN1Cc2c(C1)cccc2)C(=O)N1CCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1Cc3c(C1)cccc3)cccc2)N1CCCC1
• InChI: InChI=1S/C21H22N4O/c26-21(24-10-5-6-11-24)20-18(25-12-4-3-9-19(25)22-20)15-23-13-16-7-1-2-8-17(16)14-23/h1-4,7-9,12H,5-6,10-11,13-15H2
• InChIKey: DYFTUIWBBHYZJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2,3-dihydro-1H-isoindole
• IUPAC传统名: 2-{[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1,3-dihydroisoindole
• 别名: 3-(1,3-dihydro-2H-isoindol-2-ylmethyl)-2-(pyrrolidin-1-ylcarbonyl)imidazo[1,2-a]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1217103
• LogD (pH = 7.4): 2.1317332
• Log P: 2.1862879
• 摩尔折射率: 103.5646 cm^3
• 极化性: 38.67222 Å^3
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.07
• LOG S: -2.64
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 3