2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-6-(thiophen-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 716013
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(c(cc(nc1N)c1sccc1)c1cc(c(cc1)O)CN(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)CN(C)C)O)c1cccs1
• InChI: InChI=1S/C19H18N4OS/c1-23(2)11-13-8-12(5-6-17(13)24)14-9-16(18-4-3-7-25-18)22-19(21)15(14)10-20/h3-9,24H,11H2,1-2H3,(H2,21,22)
• InChIKey: COCAHIUFFJUZCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-6-(thiophen-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-6-(thiophen-2-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-6-(2-thienyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 7.1405754
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.61916053
• LogD (pH = 7.4): 1.97159
• Log P: 2.097682
• 摩尔折射率: 101.9505 cm^3
• 极化性: 40.655087 Å^3
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.44
• LOG S: -3.37
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 4