N-{[2-(diethylamino)pyridin-3-yl]methyl}isoquinoline-1-carboxamide

• ChemBase编号: 697877
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(c(CNC(=O)c2c3c(ccn2)cccc3)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)c1nccc2c1cccc2)CC
• InChI: InChI=1S/C20H22N4O/c1-3-24(4-2)19-16(9-7-12-22-19)14-23-20(25)18-17-10-6-5-8-15(17)11-13-21-18/h5-13H,3-4,14H2,1-2H3,(H,23,25)
• InChIKey: YCWWAPULEWGUPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}isoquinoline-1-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}isoquinoline-1-carboxamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-1-isoquinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.225469
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4262884
• LogD (pH = 7.4): 3.1034195
• Log P: 3.1281347
• 摩尔折射率: 100.6494 cm^3
• 极化性: 38.8427 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: 3.88
• LOG S: -4.71
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 3