2,6-diamino-4-(3-cyclohexyl-1H-pyrazol-4-yl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 513811
• 分子式: C19H24N6
• 平均质量: 336.43406
• 单一同位素质量: 336.2062448
• SMILES: c1(c2c(c(nc3c2CC(N)CC3)N)C#N)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]nc1C1CCCCC1)CC(CC2)N
• InChI: InChI=1S/C19H24N6/c20-9-14-17(13-8-12(21)6-7-16(13)24-19(14)22)15-10-23-25-18(15)11-4-2-1-3-5-11/h10-12H,1-8,21H2,(H2,22,24)(H,23,25)
• InChIKey: CPEFUHZVDFGBCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.695786
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.61203754
• LogD (pH = 7.4): -0.037615243
• Log P: 2.4060528
• 摩尔折射率: 99.6393 cm^3
• 极化性: 38.42204 Å^3
• 极化表面积: 117.4 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: 3
• Log P: 3.52
• LOG S: -3.92
• 极化表面积: 117.4 Å^2
• 可自由旋转的化学键: 2