2-amino-4-[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 780190
• 分子式: C20H20N4O2
• 平均质量: 348.3984
• 单一同位素质量: 348.1586259
• SMILES: c1(c(cc(nc1N)c1c[nH]cc1)c1cc(c(OC(C)C)cc1)CO)C#N
• Canonical SMILES: OCc1cc(ccc1OC(C)C)c1cc(nc(c1C#N)N)c1c[nH]cc1
• InChI: InChI=1S/C20H20N4O2/c1-12(2)26-19-4-3-13(7-15(19)11-25)16-8-18(14-5-6-23-10-14)24-20(22)17(16)9-21/h3-8,10,12,23,25H,11H2,1-2H3,(H2,22,24)
• InChIKey: REDBAYBCUKWHMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[3-(hydroxymethyl)-4-(propan-2-yloxy)phenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[3-(hydroxymethyl)-4-isopropoxyphenyl]-6-(1H-pyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[3-(hydroxymethyl)-4-isopropoxyphenyl]-6-(1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.607128
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9847722
• LogD (pH = 7.4): 2.985736
• Log P: 2.9857483
• 摩尔折射率: 101.7423 cm^3
• 极化性: 40.705536 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: 2.67
• LOG S: -4.29
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 5