2-amino-6-(pyridin-2-yl)-4-[2-(thiophen-2-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 764878
• 分子式: C19H12N6S
• 平均质量: 356.40378
• 单一同位素质量: 356.08441541
• SMILES: c1(c(nc(cc1c1cnc(nc1)c1sccc1)c1ncccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)c1cccs1)c1ccccn1
• InChI: InChI=1S/C19H12N6S/c20-9-14-13(8-16(25-18(14)21)15-4-1-2-6-22-15)12-10-23-19(24-11-12)17-5-3-7-26-17/h1-8,10-11H,(H2,21,25)
• InChIKey: XZSXBTDNVPVNGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.936745
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.3564587
• LogD (pH = 7.4): 3.3575552
• Log P: 3.357569
• 摩尔折射率: 110.9734 cm^3
• 极化性: 40.616444 Å^3
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.61
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 3