methyl 4-(2,6-diamino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)thiophene-2-carboxylate

• ChemBase编号: 629479
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)cc(sc1)C(=O)OC
• Canonical SMILES: COC(=O)c1scc(c1)c1c(C#N)c(N)nc2c1CC(N)CC2
• InChI: InChI=1S/C16H16N4O2S/c1-22-16(21)13-4-8(7-23-13)14-10-5-9(18)2-3-12(10)20-15(19)11(14)6-17/h4,7,9H,2-3,5,18H2,1H3,(H2,19,20)
• InChIKey: HIOAUXMHCOOJDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2,6-diamino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)thiophene-2-carboxylate
• IUPAC传统名: methyl 4-(2,6-diamino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)thiophene-2-carboxylate
• 别名: methyl 4-(2,6-diamino-3-cyano-5,6,7,8-tetrahydroquinolin-4-yl)thiophene-2-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2448655
• LogD (pH = 7.4): -0.67711604
• Log P: 1.7733546
• 摩尔折射率: 89.0734 cm^3
• 极化性: 34.466133 Å^3
• 极化表面积: 115.02 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: 5
• 质子供体: 2
• Log P: 2.29
• LOG S: -2.81
• 极化表面积: 115.02 Å^2
• 可自由旋转的化学键: 3