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

• ChemBase编号: 389851
• 分子式: C15H23N5OS2
• 平均质量: 353.50602
• 单一同位素质量: 353.13440238
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NCCSC
• Canonical SMILES: CSCCNC(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2
• InChI: InChI=1S/C15H23N5OS2/c1-10-11-13(16-5-7-20(2)3)18-9-19-15(11)23-12(10)14(21)17-6-8-22-4/h9H,5-8H2,1-4H3,(H,17,21)(H,16,18,19)
• InChIKey: ONDBWFAFUHDSEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.618984
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1425415
• LogD (pH = 7.4): 0.560713
• Log P: 1.8916488
• 摩尔折射率: 100.4677 cm^3
• 极化性: 37.294327 Å^3
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.71
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 6