6-ethyl-2-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]quinoline-4-carboxamide

• ChemBase编号: 468952
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c2c(nc(c1)C)ccc(c2)CC)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C23H26N4O/c1-4-16-5-6-22-19(10-16)20(9-14(2)27-22)23(28)26-13-21-15(3)25-12-17-11-24-8-7-18(17)21/h5-6,9-10,12,24H,4,7-8,11,13H2,1-3H3,(H,26,28)
• InChIKey: DIOUPXNZXWDOIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.266616
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5032521
• LogD (pH = 7.4): 1.0343162
• Log P: 2.5309854
• 摩尔折射率: 111.7929 cm^3
• 极化性: 43.71501 Å^3
• 极化表面积: 66.91 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: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -2.89
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 4