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

• ChemBase编号: 738564
• 分子式: C18H27N5OS
• 平均质量: 361.50488
• 单一同位素质量: 361.19363151
• SMILES: c12c(c(sc1ncnc2N1CCN(CC1)C)C(=O)NCCC(C)C)C
• Canonical SMILES: CC(CCNC(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C)C
• InChI: InChI=1S/C18H27N5OS/c1-12(2)5-6-19-17(24)15-13(3)14-16(20-11-21-18(14)25-15)23-9-7-22(4)8-10-23/h11-12H,5-10H2,1-4H3,(H,19,24)
• InChIKey: HDCHQOFCTASUPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1814232
• LogD (pH = 7.4): 2.8195915
• Log P: 3.1739385
• 摩尔折射率: 104.0298 cm^3
• 极化性: 39.02088 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: 2.39
• LOG S: -4.36
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4