4-[2-amino-3-cyano-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-4-yl]benzoic acid

• ChemBase编号: 820120
• 分子式: C21H18N4O3
• 平均质量: 374.39262
• 单一同位素质量: 374.13789046
• SMILES: c12c(c(c(nc1CCN(C2)Cc1occc1)N)C#N)c1ccc(C(=O)O)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(cc1)C(=O)O)CN(CC2)Cc1ccco1
• InChI: InChI=1S/C21H18N4O3/c22-10-16-19(13-3-5-14(6-4-13)21(26)27)17-12-25(11-15-2-1-9-28-15)8-7-18(17)24-20(16)23/h1-6,9H,7-8,11-12H2,(H2,23,24)(H,26,27)
• InChIKey: BWIKZDRBOXNNNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.874251
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.18313651
• LogD (pH = 7.4): -0.41542622
• Log P: -0.18704963
• 摩尔折射率: 105.307 cm^3
• 极化性: 40.21361 Å^3
• 极化表面积: 116.38 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: 6
• 质子供体: 2
• Log P: 3.05
• LOG S: -4.8
• 极化表面积: 116.38 Å^2
• 可自由旋转的化学键: 4