4-(2,3-dihydro-1H-isoindol-2-yl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 401989
• 分子式: C20H18N4O
• 平均质量: 330.38312
• 单一同位素质量: 330.14806122
• SMILES: N1(c2cc(C(=O)NCc3cnccc3)ncc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1nccc(c1)N1Cc2c(C1)cccc2)NCc1cccnc1
• InChI: InChI=1S/C20H18N4O/c25-20(23-12-15-4-3-8-21-11-15)19-10-18(7-9-22-19)24-13-16-5-1-2-6-17(16)14-24/h1-11H,12-14H2,(H,23,25)
• InChIKey: PZZJQLLGVFPRQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-isoindol-2-yl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-(1,3-dihydroisoindol-2-yl)-N-(pyridin-3-ylmethyl)pyridine-2-carboxamide
• 别名: 4-(1,3-dihydro-2H-isoindol-2-yl)-N-(3-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.481902
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1792572
• LogD (pH = 7.4): 2.304536
• Log P: 2.3062851
• 摩尔折射率: 97.5557 cm^3
• 极化性: 36.478256 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.05
• LOG S: -1.66
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 4