2-amino-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile

• ChemBase编号: 577141
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c1(c2c(c(nc3c2COCC3)N)C#N)sc(C#CC(O)(C)C)cc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(s1)C#CC(O)(C)C)COCC2
• InChI: InChI=1S/C18H17N3O2S/c1-18(2,22)7-5-11-3-4-15(24-11)16-12(9-19)17(20)21-14-6-8-23-10-13(14)16/h3-4,22H,6,8,10H2,1-2H3,(H2,20,21)
• InChIKey: AAXBQDZDBBPCIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophen-2-yl]-5H,7H,8H-pyrano[4,3-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-[5-(3-hydroxy-3-methylbut-1-yn-1-yl)-2-thienyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.64917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2822945
• LogD (pH = 7.4): 2.2831376
• Log P: 2.2831485
• 摩尔折射率: 92.2505 cm^3
• 极化性: 36.146053 Å^3
• 极化表面积: 92.16 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: 4
• 质子供体: 2
• Log P: 3.3
• LOG S: -4.76
• 极化表面积: 92.16 Å^2
• 可自由旋转的化学键: 3