2-amino-4-(2-methyl-1H-imidazol-4-yl)-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 606710
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: c1(c2c(c(nc3c2CC(CC3)c2ccccc2)N)C#N)nc([nH]c1)C
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1c[nH]c(n1)C)CC(CC2)c1ccccc1
• InChI: InChI=1S/C20H19N5/c1-12-23-11-18(24-12)19-15-9-14(13-5-3-2-4-6-13)7-8-17(15)25-20(22)16(19)10-21/h2-6,11,14H,7-9H2,1H3,(H2,22,25)(H,23,24)
• InChIKey: IDDRMGGOBBZRNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-methyl-1H-imidazol-4-yl)-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-methyl-1H-imidazol-4-yl)-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2-amino-4-(2-methyl-1H-imidazol-4-yl)-6-phenyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.668247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2841794
• LogD (pH = 7.4): 3.1199903
• Log P: 3.1618648
• 摩尔折射率: 98.4983 cm^3
• 极化性: 37.960968 Å^3
• 极化表面积: 91.38 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: 3
• 质子供体: 2
• Log P: 4.43
• LOG S: -5.65
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2