2-amino-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 465918
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c(cc(nc1N)c1[nH]ccc1)c1cc(c(cc1)OC)CN(C)C)C#N
• Canonical SMILES: COc1ccc(cc1CN(C)C)c1cc(nc(c1C#N)N)c1[nH]ccc1
• InChI: InChI=1S/C20H21N5O/c1-25(2)12-14-9-13(6-7-19(14)26-3)15-10-18(17-5-4-8-23-17)24-20(22)16(15)11-21/h4-10,23H,12H2,1-3H3,(H2,22,24)
• InChIKey: NZPPFQUFXAMFSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}-6-(1H-pyrrol-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-{3-[(dimethylamino)methyl]-4-methoxyphenyl}-6-(1H-pyrrol-2-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.425738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.22847565
• LogD (pH = 7.4): 2.0033228
• Log P: 2.8411129
• 摩尔折射率: 104.1792 cm^3
• 极化性: 41.643833 Å^3
• 极化表面积: 90.96 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: 2.88
• LOG S: -3.45
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 5