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

• ChemBase编号: 776398
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c12c(c(c(nc1CCN(C2)C(=O)CCC)N)C#N)c1cc(C(=O)OC)ccc1
• Canonical SMILES: CCCC(=O)N1CCc2c(C1)c(c1cccc(c1)C(=O)OC)c(c(n2)N)C#N
• InChI: InChI=1S/C21H22N4O3/c1-3-5-18(26)25-9-8-17-16(12-25)19(15(11-22)20(23)24-17)13-6-4-7-14(10-13)21(27)28-2/h4,6-7,10H,3,5,8-9,12H2,1-2H3,(H2,23,24)
• InChIKey: TWWNXTRDTPVTAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.252224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4102416
• LogD (pH = 7.4): 2.4110014
• Log P: 2.411011
• 摩尔折射率: 106.5717 cm^3
• 极化性: 41.135418 Å^3
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.27
• LOG S: -5.02
• 极化表面积: 109.31 Å^2
• 可自由旋转的化学键: 5