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

• ChemBase编号: 357114
• 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)c1c2c(ncc1)cccc2
• Canonical SMILES: O=C(c1ccnc2c1cccc2)NCc1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C20H20N4O/c1-13-18(15-6-8-21-10-14(15)11-23-13)12-24-20(25)17-7-9-22-19-5-3-2-4-16(17)19/h2-5,7,9,11,21H,6,8,10,12H2,1H3,(H,24,25)
• InChIKey: WDIZNEWBXSTANZ-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-4-carboxamide
• IUPAC传统名: N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]quinoline-4-carboxamide
• 别名: 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: 14.938413
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5881176
• LogD (pH = 7.4): -0.054986976
• Log P: 1.441625
• 摩尔折射率: 97.5592 cm^3
• 极化性: 38.34035 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: 1.2
• LOG S: -1.35
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 3