3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide

• ChemBase编号: 6390
• 分子式: C17H15N5O2S
• 平均质量: 353.3983
• 单一同位素质量: 353.09464575
• SMILES: N#Cc1c(N)nc2sc(C(=O)N)c(N)c2c1c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)c1c(C#N)c(N)nc2c1c(N)c(s2)C(=O)N
• InChI: InChI=1S/C17H15N5O2S/c1-2-24-9-5-3-8(4-6-9)11-10(7-18)15(20)22-17-12(11)13(19)14(25-17)16(21)23/h3-6H,2,19H2,1H3,(H2,20,22)(H2,21,23)
• InChIKey: UOPQHPBCVYHSFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
• IUPAC传统名: 3,6-diamino-5-cyano-4-(4-ethoxyphenyl)thieno[2,3-b]pyridine-2-carboxamide
• 别名: 3,6-DIAMINO-5-CYANO-4-(4-ETHOXYPHENYL)THIENO[2,3-B]PYRIDINE-2-CARBOXAMIDE

登记号

• PubChem SID: 162103403
• PubChem CID: 1916699

理论计算性质

JChem

• Acid pKa: 15.039838
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.2712038
• LogD (pH = 7.4): 2.2712038
• Log P: 2.2712038
• 摩尔折射率: 97.8402 cm^3
• 极化性: 37.19307 Å^3
• 极化表面积: 141.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.95
• LOG S: -4.0
• 溶解度: 3.53e-02 g/l

详细说明

DrugBank - DB08788

Drug information: experimental