2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-6-(4-methyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 575767
• 分子式: C19H14N4OS
• 平均质量: 346.40566
• 单一同位素质量: 346.08883209
• SMILES: c1(c(nc(c2c(ncs2)C)cc1c1ccc(C#CCO)cc1)N)C#N
• Canonical SMILES: OCC#Cc1ccc(cc1)c1cc(nc(c1C#N)N)c1scnc1C
• InChI: InChI=1S/C19H14N4OS/c1-12-18(25-11-22-12)17-9-15(16(10-20)19(21)23-17)14-6-4-13(5-7-14)3-2-8-24/h4-7,9,11,24H,8H2,1H3,(H2,21,23)
• InChIKey: RHXMRQAHLSBAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-6-(4-methyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-6-(4-methyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-[4-(3-hydroxyprop-1-yn-1-yl)phenyl]-6-(4-methyl-1,3-thiazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.115805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.5507276
• LogD (pH = 7.4): 2.5508637
• Log P: 2.5508654
• 摩尔折射率: 96.5688 cm^3
• 极化性: 38.899376 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: 3.41
• LOG S: -4.9
• 极化表面积: 95.82 Å^2
• 可自由旋转的化学键: 4