2,6-diamino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

• ChemBase编号: 488881
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c1(c(c2c(nc1N)CCC(C2)N)c1ccc(C#CCCO)cc1)C#N
• Canonical SMILES: OCCC#Cc1ccc(cc1)c1c2CC(N)CCc2nc(c1C#N)N
• InChI: InChI=1S/C20H20N4O/c21-12-17-19(14-6-4-13(5-7-14)3-1-2-10-25)16-11-15(22)8-9-18(16)24-20(17)23/h4-7,15,25H,2,8-11,22H2,(H2,23,24)
• InChIKey: OBVGUJVUHOFOJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-diamino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• IUPAC传统名: 2,6-diamino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile
• 别名: 2,6-diamino-4-[4-(4-hydroxybut-1-yn-1-yl)phenyl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.596297
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.1668253
• LogD (pH = 7.4): -0.60447884
• Log P: 1.8521518
• 摩尔折射率: 97.361 cm^3
• 极化性: 38.25664 Å^3
• 极化表面积: 108.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.98
• LOG S: -3.43
• 极化表面积: 108.95 Å^2
• 可自由旋转的化学键: 4