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

• ChemBase编号: 372590
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc(N(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)N(C)C)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H24N4O/c1-13-18(17-7-8-20-10-15(17)11-21-13)12-22-19(24)14-5-4-6-16(9-14)23(2)3/h4-6,9,11,20H,7-8,10,12H2,1-3H3,(H,22,24)
• InChIKey: QSFQKPAQVQEOOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethylamino)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• IUPAC传统名: 3-(dimethylamino)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
• 别名: 3-(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: 15.034757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6443042
• LogD (pH = 7.4): -0.10468136
• Log P: 1.3920143
• 摩尔折射率: 98.0665 cm^3
• 极化性: 36.520718 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: 1.31
• LOG S: -1.39
• 极化表面积: 57.26 Å^2
• 可自由旋转的化学键: 4