ethyl 2-amino-3-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-5,6,7,8-tetrahydroquinoline-6-carboxylate

• ChemBase编号: 434684
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(c2c(c(nc3c2CC(C(=O)OCC)CC3)N)C#N)cn(c(c1)C#N)C
• Canonical SMILES: CCOC(=O)C1CCc2c(C1)c(c1cn(c(c1)C#N)C)c(c(n2)N)C#N
• InChI: InChI=1S/C19H19N5O2/c1-3-26-19(25)11-4-5-16-14(7-11)17(15(9-21)18(22)23-16)12-6-13(8-20)24(2)10-12/h6,10-11H,3-5,7H2,1-2H3,(H2,22,23)
• InChIKey: XNAPKLQNFAHTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-amino-3-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-5,6,7,8-tetrahydroquinoline-6-carboxylate
• IUPAC传统名: ethyl 2-amino-3-cyano-4-(5-cyano-1-methylpyrrol-3-yl)-5,6,7,8-tetrahydroquinoline-6-carboxylate
• 别名: ethyl 2-amino-3-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-5,6,7,8-tetrahydroquinoline-6-carboxylate

理论计算性质

JChem

• Acid pKa: 19.22858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1550949
• LogD (pH = 7.4): 2.155693
• Log P: 2.1557007
• 摩尔折射率: 97.8434 cm^3
• 极化性: 37.580425 Å^3
• 极化表面积: 117.72 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: 1
• Log P: 3.28
• LOG S: -4.81
• 极化表面积: 117.72 Å^2
• 可自由旋转的化学键: 4