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

• ChemBase编号: 400882
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: c1(c(c2c(nc1N)CCC(C2)c1ccccc1)c1cnc(nc1)OC)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1cnc(nc1)OC)CC(CC2)c1ccccc1
• InChI: InChI=1S/C21H19N5O/c1-27-21-24-11-15(12-25-21)19-16-9-14(13-5-3-2-4-6-13)7-8-18(16)26-20(23)17(19)10-22/h2-6,11-12,14H,7-9H2,1H3,(H2,23,26)
• InChIKey: GRBVODMUFZXWGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-amino-4-(2-methoxypyrimidin-5-yl)-6-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): 3.3593824
• LogD (pH = 7.4): 3.3689015
• Log P: 3.369024
• 摩尔折射率: 104.5483 cm^3
• 极化性: 40.101154 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: 4.28
• LOG S: -5.73
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 3