2,6-diamino-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 716601
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(c(c(nc2c1CC(N)CC2)N)C#N)c1c(OCC(=C)C)c(OC)ccc1
• Canonical SMILES: COc1cccc(c1OCC(=C)C)c1c(C#N)c(N)nc2c1CC(N)CC2
• InChI: InChI=1S/C21H24N4O2/c1-12(2)11-27-20-14(5-4-6-18(20)26-3)19-15-9-13(23)7-8-17(15)25-21(24)16(19)10-22/h4-6,13H,1,7-9,11,23H2,2-3H3,(H2,24,25)
• InChIKey: OFQODUKGMDDXJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-{3-methoxy-2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5017113
• LogD (pH = 7.4): 0.06889
• Log P: 2.516265
• 摩尔折射率: 106.5293 cm^3
• 极化性: 41.69692 Å^3
• 极化表面积: 107.18 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: 2
• Log P: 3.4
• LOG S: -4.02
• 极化表面积: 107.18 Å^2
• 可自由旋转的化学键: 5