2-amino-3-(1H-indol-5-ylmethylidene)prop-1-ene-1,1,3-tricarbonitrile

• ChemBase编号: 105104
• 分子式: C15H9N5
• 平均质量: 259.26546
• 单一同位素质量: 259.08579531
• SMILES: NC(=C(C#N)C#N)/C(=C\c1ccc2[nH]ccc2c1)/C#N
• Canonical SMILES: N#C/C(=C/c1ccc2c(c1)cc[nH]2)/C(=C(C#N)C#N)N
• InChI: InChI=1S/C15H9N5/c16-7-12(15(19)13(8-17)9-18)6-10-1-2-14-11(5-10)3-4-20-14/h1-6,20H,19H2
• InChIKey: CMMDWEJTQUTCKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-(1H-indol-5-ylmethylidene)prop-1-ene-1,1,3-tricarbonitrile
• IUPAC传统名: 2-amino-3-(1H-indol-5-ylmethylidene)prop-1-ene-1,1,3-tricarbonitrile
• 别名: AG-370; TYRPHOSTIN B7

登记号

• PubChem SID: 162105865
• PubChem CID: 21159215

理论计算性质

• Acid pKa: 16.348051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1501796
• LogD (pH = 7.4): 1.1501796
• Log P: 1.1501796
• 摩尔折射率: 77.0262 cm^3
• 极化性: 28.675533 Å^3
• 极化表面积: 113.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C

详细说明

MP Biomedicals - 02158816

AG-370 is a member of the tyrphostin family of tyrosine kinase inhibitors and is a selective inhibitor of the PDGF receptor kinase (IC₅₀ =20 μM) versus the EGF receptor kinase^1 .

参考文献

• Levitzki, A. and Gilon C. Trends Pharmacol. Sci. , 12 : 171, (1991).
• Levitzki, A. et al. Methods Enzymol. , 201 : 370, (1991).