2,6-diamino-4-(6-methylquinolin-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 730206
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: c1(c(c(nc2c1CC(N)CC2)N)C#N)c1c2c(nccc2)ccc1C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(C)ccc3c1cccn3)CC(CC2)N
• InChI: InChI=1S/C20H19N5/c1-11-4-6-16-13(3-2-8-24-16)18(11)19-14-9-12(22)5-7-17(14)25-20(23)15(19)10-21/h2-4,6,8,12H,5,7,9,22H2,1H3,(H2,23,25)
• InChIKey: QIEQDOKBBJMEGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-(6-methylquinolin-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-(6-methylquinolin-5-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-6'-methyl-5,6,7,8-tetrahydro-4,5'-biquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5308217
• LogD (pH = 7.4): 0.07469255
• Log P: 2.5280724
• 摩尔折射率: 99.1207 cm^3
• 极化性: 39.83357 Å^3
• 极化表面积: 101.61 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.45
• 极化表面积: 101.61 Å^2
• 可自由旋转的化学键: 1