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

• ChemBase编号: 347860
• 分子式: C15H22N4O2S2
• 平均质量: 354.49078
• 单一同位素质量: 354.11841796
• SMILES: c1(c(c2c(s1)ncnc2NCCCOC)C)C(=O)NCCSC
• Canonical SMILES: COCCCNc1ncnc2c1c(C)c(s2)C(=O)NCCSC
• InChI: InChI=1S/C15H22N4O2S2/c1-10-11-13(16-5-4-7-21-2)18-9-19-15(11)23-12(10)14(20)17-6-8-22-3/h9H,4-8H2,1-3H3,(H,17,20)(H,16,18,19)
• InChIKey: GTSDHTVVKQJBSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-methoxypropyl)amino]-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(3-methoxypropyl)amino]-5-methyl-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(3-methoxypropyl)amino]-5-methyl-N-[2-(methylthio)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.619228
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.884419
• LogD (pH = 7.4): 1.8859687
• Log P: 1.8859885
• 摩尔折射率: 98.3575 cm^3
• 极化性: 36.48108 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: 2.31
• LOG S: -4.79
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 7