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

• ChemBase编号: 532429
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(c2c(nc(c1)C)c(ccc2)C)C(=O)NCc1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1cc(C(=O)NCc2c(C)ncc3c2CCNC3)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C22H24N4O/c1-13-5-4-6-18-19(9-14(2)26-21(13)18)22(27)25-12-20-15(3)24-11-16-10-23-8-7-17(16)20/h4-6,9,11,23H,7-8,10,12H2,1-3H3,(H,25,27)
• InChIKey: QSNUWNWVDYQSST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,8-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]quinoline-4-carboxamide
• IUPAC传统名: 2,8-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]quinoline-4-carboxamide
• 别名: 2,8-dimethyl-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: 15.237546
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.94661355
• LogD (pH = 7.4): 0.5897629
• Log P: 2.0864165
• 摩尔折射率: 107.1919 cm^3
• 极化性: 41.871597 Å^3
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.12
• LOG S: -2.34
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3