2-(dimethylamino)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

• ChemBase编号: 843126
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(C(=O)NCc2c3c(cnc2C)CNCC3)c(N(C)C)cccc1
• Canonical SMILES: Cc1ncc2c(c1CNC(=O)c1ccccc1N(C)C)CCNC2
• InChI: InChI=1S/C19H24N4O/c1-13-17(15-8-9-20-10-14(15)11-21-13)12-22-19(24)16-6-4-5-7-18(16)23(2)3/h4-7,11,20H,8-10,12H2,1-3H3,(H,22,24)
• InChIKey: GLVPXSWDIHMCGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: 2-(dimethylamino)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• 别名: 2-(dimethylamino)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.259542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6371808
• LogD (pH = 7.4): -0.10459086
• Log P: 1.3920143
• 摩尔折射率: 98.0665 cm^3
• 极化性: 36.521866 Å^3
• 极化表面积: 57.26 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: 2
• Log P: 1.02
• LOG S: -1.14
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4