2-amino-4-[4-methoxy-3-(methoxymethyl)phenyl]-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 733694
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: c1(c(cc(nc1N)c1[nH]ccc1)c1cc(c(cc1)OC)COC)C#N
• Canonical SMILES: COCc1cc(ccc1OC)c1cc(nc(c1C#N)N)c1[nH]ccc1
• InChI: InChI=1S/C19H18N4O2/c1-24-11-13-8-12(5-6-18(13)25-2)14-9-17(16-4-3-7-22-16)23-19(21)15(14)10-20/h3-9,22H,11H2,1-2H3,(H2,21,23)
• InChIKey: CDLVRJMBYXDXPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.425734
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7745032
• LogD (pH = 7.4): 2.7754805
• Log P: 2.775493
• 摩尔折射率: 97.2036 cm^3
• 极化性: 38.927074 Å^3
• 极化表面积: 96.95 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: 2
• Log P: 2.86
• LOG S: -4.35
• 极化表面积: 96.95 Å^2
• 可自由旋转的化学键: 5