2,6-diamino-4-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 651131
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1cc(c(cc1)O)CC=C)C#N
• Canonical SMILES: C=CCc1cc(ccc1O)c1c(C#N)c(N)nc2c1CC(N)CC2
• InChI: InChI=1S/C19H20N4O/c1-2-3-11-8-12(4-7-17(11)24)18-14-9-13(21)5-6-16(14)23-19(22)15(18)10-20/h2,4,7-8,13,24H,1,3,5-6,9,21H2,(H2,22,23)
• InChIKey: VBJYZJNVJKKSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 4-(3-allyl-4-hydroxyphenyl)-2,6-diamino-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.139498
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.26286298
• LogD (pH = 7.4): 0.9662011
• Log P: 1.6715091
• 摩尔折射率: 96.4264 cm^3
• 极化性: 37.270027 Å^3
• 极化表面积: 108.95 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: 4
• 质子供体: 3
• Log P: 2.95
• LOG S: -2.73
• 极化表面积: 108.95 Å^2
• 可自由旋转的化学键: 3