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

• ChemBase编号: 846926
• 分子式: C19H18N4OS
• 平均质量: 350.43742
• 单一同位素质量: 350.12013222
• SMILES: c1(c(cc(nc1N)c1cscc1)c1cc(c(cc1)O)CN(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1)CN(C)C)O)c1ccsc1
• InChI: InChI=1S/C19H18N4OS/c1-23(2)10-14-7-12(3-4-18(14)24)15-8-17(13-5-6-25-11-13)22-19(21)16(15)9-20/h3-8,11,24H,10H2,1-2H3,(H2,21,22)
• InChIKey: MLVZAWRDZOKAOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.1437387
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6195372
• LogD (pH = 7.4): 1.9740735
• Log P: 2.1009107
• 摩尔折射率: 102.1664 cm^3
• 极化性: 40.64763 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: 3.29
• LOG S: -3.24
• 极化表面积: 86.17 Å^2
• 可自由旋转的化学键: 4