2,6-diamino-4-(6-chloro-2-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 614184
• 分子式: C17H16ClFN4
• 平均质量: 330.7871432
• 单一同位素质量: 330.10475243
• SMILES: c1(c2c(c(ccc2Cl)C)F)c(c(nc2c1CC(N)CC2)N)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c(Cl)ccc(c1F)C)CC(CC2)N
• InChI: InChI=1S/C17H16ClFN4/c1-8-2-4-12(18)15(16(8)19)14-10-6-9(21)3-5-13(10)23-17(22)11(14)7-20/h2,4,9H,3,5-6,21H2,1H3,(H2,22,23)
• InChIKey: OEPBOBATCIIARQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-(6-chloro-2-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-(6-chloro-2-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-(6-chloro-2-fluoro-3-methylphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 可自由旋转的化学键: 0
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.09973087
• LogD (pH = 7.4): 0.6781241
• Log P: 3.1171644
• 摩尔折射率: 90.2206 cm^3
• 极化性: 34.65677 Å^3
• 极化表面积: 88.72 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 2
• Log P: 3.71
• LOG S: -4.04
• 极化表面积: 88.72 Å^2