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

• ChemBase编号: 714064
• 分子式: C20H18N4O2
• 平均质量: 346.38252
• 单一同位素质量: 346.14297584
• SMILES: c1(c(c2cc(c(c(c2)CC=C)O)OC)cc(nc1N)c1c[nH]cc1)C#N
• Canonical SMILES: C=CCc1cc(cc(c1O)OC)c1cc(nc(c1C#N)N)c1cc[nH]c1
• InChI: InChI=1S/C20H18N4O2/c1-3-4-12-7-14(8-18(26-2)19(12)25)15-9-17(13-5-6-23-11-13)24-20(22)16(15)10-21/h3,5-9,11,23,25H,1,4H2,2H3,(H2,22,24)
• InChIKey: PXGAVWLJCHIHKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.628735
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.7735653
• LogD (pH = 7.4): 3.7499719
• Log P: 3.7747204
• 摩尔折射率: 102.0272 cm^3
• 极化性: 40.460842 Å^3
• 极化表面积: 107.95 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: 4
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.51
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 5