2,6-diamino-4-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 832472
• 分子式: C20H20N6
• 平均质量: 344.413
• 单一同位素质量: 344.17494467
• SMILES: c1(c(c(nc2c1CC(N)CC2)N)C#N)c1c(n2nccc2)ccc(c1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cc(C)ccc1n1cccn1)CC(CC2)N
• InChI: InChI=1S/C20H20N6/c1-12-3-6-18(26-8-2-7-24-26)15(9-12)19-14-10-13(22)4-5-17(14)25-20(23)16(19)11-21/h2-3,6-9,13H,4-5,10,22H2,1H3,(H2,23,25)
• InChIKey: QENGSODPIRWKBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-[5-methyl-2-(pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-[5-methyl-2-(1H-pyrazol-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5621941
• LogD (pH = 7.4): 0.0044816094
• Log P: 2.4562364
• 摩尔折射率: 103.5611 cm^3
• 极化性: 40.242805 Å^3
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.26
• LOG S: -3.75
• 极化表面积: 106.54 Å^2
• 可自由旋转的化学键: 2