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

• ChemBase编号: 737185
• 分子式: C16H25N5OS2
• 平均质量: 367.5326
• 单一同位素质量: 367.15005245
• SMILES: c1(c(c2c(s1)ncnc2NCCN(C)C)C)C(=O)NCCCSC
• Canonical SMILES: CSCCCNC(=O)c1sc2c(c1C)c(NCCN(C)C)ncn2
• InChI: InChI=1S/C16H25N5OS2/c1-11-12-14(17-7-8-21(2)3)19-10-20-16(12)24-13(11)15(22)18-6-5-9-23-4/h10H,5-9H2,1-4H3,(H,18,22)(H,17,19,20)
• InChIKey: IVTBJVBYQXZIFK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.630005
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9266756
• LogD (pH = 7.4): 0.7765788
• Log P: 2.107516
• 摩尔折射率: 105.1791 cm^3
• 极化性: 39.131508 Å^3
• 极化表面积: 70.15 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: 2.68
• LOG S: -4.09
• 极化表面积: 70.15 Å^2
• 可自由旋转的化学键: 7