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

• ChemBase编号: 619528
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(c2c(cnc1C)CNCC2)CNC(=O)c1cc2c(nccc2)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H20N4O/c1-13-18(17-6-8-21-10-16(17)11-23-13)12-24-20(25)15-4-5-19-14(9-15)3-2-7-22-19/h2-5,7,9,11,21H,6,8,10,12H2,1H3,(H,24,25)
• InChIKey: KCZZQUDJGBIWPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.018309
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6006615
• LogD (pH = 7.4): -0.055147756
• Log P: 1.441625
• 摩尔折射率: 97.5592 cm^3
• 极化性: 38.33518 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: 1.02
• LOG S: -1.2
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3