5-amino-3-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-1,6-diazatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbonitrile

• ChemBase编号: 858890
• 分子式: C20H20N4O
• 平均质量: 332.399
• 单一同位素质量: 332.16371128
• SMILES: c12c(c(c(nc1C1CCN2CC1)N)C#N)c1cc(c(cc1)O)CC=C
• Canonical SMILES: C=CCc1cc(ccc1O)c1c(C#N)c(N)nc2c1N1CCC2CC1
• InChI: InChI=1S/C20H20N4O/c1-2-3-13-10-14(4-5-16(13)25)17-15(11-21)20(22)23-18-12-6-8-24(9-7-12)19(17)18/h2,4-5,10,12,25H,1,3,6-9H2,(H2,22,23)
• InChIKey: SXQCGMYXZNHRAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-amino-3-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• IUPAC传统名: 5-amino-3-[4-hydroxy-3-(prop-2-en-1-yl)phenyl]-1,6-diazatricyclo[6.2.2.0^2,^7]dodeca-2,4,6-triene-4-carbonitrile
• 别名: 8-(3-allyl-4-hydroxyphenyl)-6-amino-3,4-dihydro-2H-1,4-ethano-1,5-naphthyridine-7-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.127016
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3372045
• LogD (pH = 7.4): 3.2809503
• Log P: 3.3553023
• 摩尔折射率: 100.7993 cm^3
• 极化性: 38.060097 Å^3
• 极化表面积: 86.17 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: 3
• 质子供体: 2
• Log P: 3.63
• LOG S: -4.41
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 3