2-amino-6-(furan-2-yl)-4-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]pyridine-3-carbonitrile

• ChemBase编号: 384429
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c1(c(c2cc(c(c(c2)CC=C)O)OC)cc(nc1N)c1occc1)C#N
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)c1cc(nc(c1C#N)N)c1ccco1
• InChI: InChI=1S/C20H17N3O3/c1-3-5-12-8-13(9-18(25-2)19(12)24)14-10-16(17-6-4-7-26-17)23-20(22)15(14)11-21/h3-4,6-10,24H,1,5H2,2H3,(H2,22,23)
• InChIKey: QBEWXKPBVWEGTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(furan-2-yl)-4-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(furan-2-yl)-4-[4-hydroxy-3-methoxy-5-(prop-2-en-1-yl)phenyl]pyridine-3-carbonitrile
• 别名: 4-(3-allyl-4-hydroxy-5-methoxyphenyl)-2-amino-6-(2-furyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.621641
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.7547386
• LogD (pH = 7.4): 3.7299495
• Log P: 3.755083
• 摩尔折射率: 99.6593 cm^3
• 极化性: 39.60182 Å^3
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.73
• LOG S: -5.18
• 极化表面积: 105.3 Å^2
• 可自由旋转的化学键: 5