4-[(1-methoxybutan-2-yl)amino]-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 695721
• 分子式: C16H24N4O2S2
• 平均质量: 368.51736
• 单一同位素质量: 368.13406803
• SMILES: c12c(c(sc1ncnc2NC(COC)CC)C(=O)NCCSC)C
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)NCCSC)CC
• InChI: InChI=1S/C16H24N4O2S2/c1-5-11(8-22-3)20-14-12-10(2)13(15(21)17-6-7-23-4)24-16(12)19-9-18-14/h9,11H,5-8H2,1-4H3,(H,17,21)(H,18,19,20)
• InChIKey: XHKDGVOBTRRWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methoxybutan-2-yl)amino]-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(1-methoxybutan-2-yl)amino]-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[1-(methoxymethyl)propyl]amino}-5-methyl-N-[2-(methylthio)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.616125
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.763716
• LogD (pH = 7.4): 2.7651083
• Log P: 2.7651262
• 摩尔折射率: 102.4349 cm^3
• 极化性: 38.315804 Å^3
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -4.55
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6