2-{5-[6-amino-5-cyano-4-(pyridin-4-yl)pyridin-2-yl]thiophen-3-yl}acetic acid

• ChemBase编号: 526446
• 分子式: C17H12N4O2S
• 平均质量: 336.36778
• 单一同位素质量: 336.06809664
• SMILES: c1(c(nc(c2scc(c2)CC(=O)O)cc1c1ccncc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccncc1)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C17H12N4O2S/c18-8-13-12(11-1-3-20-4-2-11)7-14(21-17(13)19)15-5-10(9-24-15)6-16(22)23/h1-5,7,9H,6H2,(H2,19,21)(H,22,23)
• InChIKey: CEJYGRVOUSQJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[6-amino-5-cyano-4-(pyridin-4-yl)pyridin-2-yl]thiophen-3-yl}acetic acid
• IUPAC传统名: {5-[6-amino-5-cyano-4-(pyridin-4-yl)pyridin-2-yl]thiophen-3-yl}acetic acid
• 别名: [5-(6-amino-5-cyano-4,4'-bipyridin-2-yl)-3-thienyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.992288
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.9046327
• LogD (pH = 7.4): -0.7761824
• Log P: 1.5620034
• 摩尔折射率: 90.5776 cm^3
• 极化性: 36.257244 Å^3
• 极化表面积: 112.89 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: 5
• 质子供体: 2
• Log P: 2.35
• LOG S: -3.53
• 极化表面积: 112.89 Å^2
• 可自由旋转的化学键: 4