2-amino-4-(2-methoxypyrimidin-5-yl)-8-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 365780
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c12nc(c(c(c1CCCC2c1ccccc1)c1cnc(nc1)OC)C#N)N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)CCCC2c1ccccc1
• InChI: InChI=1S/C21H19N5O/c1-27-21-24-11-14(12-25-21)18-16-9-5-8-15(13-6-3-2-4-7-13)19(16)26-20(23)17(18)10-22/h2-4,6-7,11-12,15H,5,8-9H2,1H3,(H2,23,26)
• InChIKey: IAOXZLKNMHTZFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-methoxypyrimidin-5-yl)-8-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-methoxypyrimidin-5-yl)-8-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-amino-4-(2-methoxypyrimidin-5-yl)-8-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.623686
• LogD (pH = 7.4): 3.624975
• Log P: 3.6249914
• 摩尔折射率: 104.5742 cm^3
• 极化性: 40.17686 Å^3
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -5.44
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 3