2-amino-4-(3,4-dihydroxyphenyl)-6-methyl-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 554539
• 分子式: C17H17N3O2
• 平均质量: 295.33578
• 单一同位素质量: 295.1320768
• SMILES: c1(c(c2c(nc1N)CCC(C2)C)c1cc(c(cc1)O)O)C#N
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)O)O)CC(CC2)C
• InChI: InChI=1S/C17H17N3O2/c1-9-2-4-13-11(6-9)16(12(8-18)17(19)20-13)10-3-5-14(21)15(22)7-10/h3,5,7,9,21-22H,2,4,6H2,1H3,(H2,19,20)
• InChIKey: NQQWZPYPCAXKLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.371168
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9928222
• LogD (pH = 7.4): 2.986202
• Log P: 3.0304852
• 摩尔折射率: 85.3416 cm^3
• 极化性: 32.88269 Å^3
• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.62
• LOG S: -4.13
• 极化表面积: 103.16 Å^2
• 可自由旋转的化学键: 1