2-{5-[6-amino-5-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)pyridin-2-yl]thiophen-3-yl}acetic acid

• ChemBase编号: 346400
• 分子式: C18H13N5O2S
• 平均质量: 363.39312
• 单一同位素质量: 363.07899568
• SMILES: c1(c2c(c(nc(c3scc(c3)CC(=O)O)c2)N)C#N)cn(c(c1)C#N)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(c(c1)C#N)C)c1scc(c1)CC(=O)O
• InChI: InChI=1S/C18H13N5O2S/c1-23-8-11(4-12(23)6-19)13-5-15(22-18(21)14(13)7-20)16-2-10(9-26-16)3-17(24)25/h2,4-5,8-9H,3H2,1H3,(H2,21,22)(H,24,25)
• InChIKey: XNEHZTPSTXKBMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[6-amino-5-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)pyridin-2-yl]thiophen-3-yl}acetic acid
• IUPAC传统名: {5-[6-amino-5-cyano-4-(5-cyano-1-methylpyrrol-3-yl)pyridin-2-yl]thiophen-3-yl}acetic acid
• 别名: {5-[6-amino-5-cyano-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)pyridin-2-yl]-3-thienyl}acetic acid

理论计算性质

JChem

• Acid pKa: 4.2041545
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.234751
• LogD (pH = 7.4): -0.48031887
• Log P: 2.552056
• 摩尔折射率: 97.9891 cm^3
• 极化性: 38.460674 Å^3
• 极化表面积: 128.72 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: 2.93
• LOG S: -4.22
• 极化表面积: 128.72 Å^2
• 可自由旋转的化学键: 4