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

• ChemBase编号: 501951
• 分子式: C16H23N5OS2
• 平均质量: 365.51672
• 单一同位素质量: 365.13440238
• SMILES: c12c(c(sc1ncnc2N1CCN(CC1)C)C(=O)NCCSC)C
• Canonical SMILES: CSCCNC(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C
• InChI: InChI=1S/C16H23N5OS2/c1-11-12-14(21-7-5-20(2)6-8-21)18-10-19-16(12)24-13(11)15(22)17-4-9-23-3/h10H,4-9H2,1-3H3,(H,17,22)
• InChIKey: FXWKXUDBYCVNEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-(4-methylpiperazin-1-yl)-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-4-(4-methylpiperazin-1-yl)-N-[2-(methylsulfanyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-4-(4-methyl-1-piperazinyl)-N-[2-(methylthio)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.613047
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.36288947
• LogD (pH = 7.4): 2.0010512
• Log P: 2.3553896
• 摩尔折射率: 102.7335 cm^3
• 极化性: 38.409306 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -4.1
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4