4-(2,3-dihydro-1H-isoindol-2-yl)-N-[2-(morpholin-4-yl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 630716
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1(c2cc(C(=O)NCCN3CCOCC3)ncc2)Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1nccc(c1)N1Cc2c(C1)cccc2)NCCN1CCOCC1
• InChI: InChI=1S/C20H24N4O2/c25-20(22-7-8-23-9-11-26-12-10-23)19-13-18(5-6-21-19)24-14-16-3-1-2-4-17(16)15-24/h1-6,13H,7-12,14-15H2,(H,22,25)
• InChIKey: ULARTTALPRAOJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1H-isoindol-2-yl)-N-[2-(morpholin-4-yl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 4-(1,3-dihydroisoindol-2-yl)-N-[2-(morpholin-4-yl)ethyl]pyridine-2-carboxamide
• 别名: 4-(1,3-dihydro-2H-isoindol-2-yl)-N-[2-(4-morpholinyl)ethyl]-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.560952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0274988
• LogD (pH = 7.4): 1.5858736
• Log P: 1.5996284
• 摩尔折射率: 102.1936 cm^3
• 极化性: 38.483494 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: -1.33
• LOG S: -1.94
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5