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

• ChemBase编号: 729924
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: N1(c2ncc(C(=O)NCCCc3ncccc3)cc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1ccc(nc1)N1Cc2c(C1)cccc2)NCCCc1ccccn1
• InChI: InChI=1S/C22H22N4O/c27-22(24-13-5-9-20-8-3-4-12-23-20)17-10-11-21(25-14-17)26-15-18-6-1-2-7-19(18)16-26/h1-4,6-8,10-12,14H,5,9,13,15-16H2,(H,24,27)
• InChIKey: GPCIIHULTHBAMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.599028
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.001186
• LogD (pH = 7.4): 3.1203928
• Log P: 3.1220381
• 摩尔折射率: 107.1734 cm^3
• 极化性: 40.166 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 3.0
• LOG S: -3.08
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6