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

• ChemBase编号: 668607
• 分子式: C17H16ClFN4O
• 平均质量: 346.7865432
• 单一同位素质量: 346.09966705
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1cc(c(c(c1)Cl)OC)F)C#N
• Canonical SMILES: COc1c(F)cc(cc1Cl)c1c2CC(N)CCc2nc(c1C#N)N
• InChI: InChI=1S/C17H16ClFN4O/c1-24-16-12(18)4-8(5-13(16)19)15-10-6-9(21)2-3-14(10)23-17(22)11(15)7-20/h4-5,9H,2-3,6,21H2,1H3,(H2,22,23)
• InChIKey: ZQCVKPUVCITLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-(3-chloro-5-fluoro-4-methoxyphenyl)-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): -0.57263416
• LogD (pH = 7.4): -0.008760297
• Log P: 2.4460716
• 摩尔折射率: 91.6426 cm^3
• 极化性: 35.434032 Å^3
• 极化表面积: 97.95 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.57
• LOG S: -3.18
• 极化表面积: 97.95 Å^2
• 可自由旋转的化学键: 2