2-amino-4-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-5-methyl-6-(pyridin-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 627556
• 分子式: C19H14N4OS
• 平均质量: 346.40566
• 单一同位素质量: 346.08883209
• SMILES: c1(c2c(c(nc(c2C)c2ncccc2)N)C#N)sc(C#CCO)cc1
• Canonical SMILES: OCC#Cc1ccc(s1)c1c(C#N)c(N)nc(c1C)c1ccccn1
• InChI: InChI=1S/C19H14N4OS/c1-12-17(16-8-7-13(25-16)5-4-10-24)14(11-20)19(21)23-18(12)15-6-2-3-9-22-15/h2-3,6-9,24H,10H2,1H3,(H2,21,23)
• InChIKey: ZPLLIOXFSLYKAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-5-methyl-6-(pyridin-2-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-5-methyl-6-(pyridin-2-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-[5-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-3-methyl-2,2'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.009575
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.3545086
• LogD (pH = 7.4): 3.3551745
• Log P: 3.3551831
• 摩尔折射率: 96.1711 cm^3
• 极化性: 38.894756 Å^3
• 极化表面积: 95.82 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: 3.67
• LOG S: -5.12
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 4