4-(2-amino-6-butanoyl-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)benzoic acid

• ChemBase编号: 621568
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)CCC)N)C#N)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(c1ccc(cc1)C(=O)O)c(c(n2)N)C#N
• InChI: InChI=1S/C20H20N4O3/c1-2-3-17(25)24-9-8-16-15(11-24)18(14(10-21)19(22)23-16)12-4-6-13(7-5-12)20(26)27/h4-7H,2-3,8-9,11H2,1H3,(H2,22,23)(H,26,27)
• InChIKey: XUGQTCUPJVYFST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-amino-6-butanoyl-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)benzoic acid
• IUPAC传统名: 4-(2-amino-6-butanoyl-3-cyano-7,8-dihydro-5H-1,6-naphthyridin-4-yl)benzoic acid
• 别名: 4-(2-amino-6-butyryl-3-cyano-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.03199
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.55363184
• LogD (pH = 7.4): -1.0945307
• Log P: 1.8556076
• 摩尔折射率: 101.8026 cm^3
• 极化性: 39.042564 Å^3
• 极化表面积: 120.31 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: 5
• 质子供体: 2
• Log P: 3.06
• LOG S: -4.74
• 极化表面积: 120.31 Å^2
• 可自由旋转的化学键: 4