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

• ChemBase编号: 822416
• 分子式: C17H25N5OS
• 平均质量: 347.4783
• 单一同位素质量: 347.17798145
• SMILES: c12c(c(sc1ncnc2N1CCN(CC1)C)C(=O)NCCCC)C
• Canonical SMILES: CCCCNC(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C
• InChI: InChI=1S/C17H25N5OS/c1-4-5-6-18-16(23)14-12(2)13-15(19-11-20-17(13)24-14)22-9-7-21(3)8-10-22/h11H,4-10H2,1-3H3,(H,18,23)
• InChIKey: ZNHXFAFCDFJWJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.624482
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8944039
• LogD (pH = 7.4): 2.5325723
• Log P: 2.8869195
• 摩尔折射率: 99.4812 cm^3
• 极化性: 37.182392 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: 1.99
• LOG S: -4.02
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3