2,6-diamino-4-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 843661
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(c(c(nc2c1CC(N)CC2)N)C#N)c1c(OCCn2cncc2)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1OCCn1cncc1)CC(CC2)N
• InChI: InChI=1S/C21H22N6O/c22-12-17-20(16-11-14(23)5-6-18(16)26-21(17)24)15-3-1-2-4-19(15)28-10-9-27-8-7-25-13-27/h1-4,7-8,13-14H,5-6,9-11,23H2,(H2,24,26)
• InChIKey: GGVNOFNWZSXJBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-{2-[2-(1H-imidazol-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-{2-[2-(imidazol-1-yl)ethoxy]phenyl}-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-{2-[2-(1H-imidazol-1-yl)ethoxy]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): -1.9426215
• LogD (pH = 7.4): -0.908842
• Log P: 1.606252
• 摩尔折射率: 108.5619 cm^3
• 极化性: 42.055744 Å^3
• 极化表面积: 115.77 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: 1.94
• LOG S: -2.84
• 极化表面积: 115.77 Å^2
• 可自由旋转的化学键: 5