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

• ChemBase编号: 342382
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: c12c(c(sc1ncnc2N1CCN(CC1)C)C(=O)NC1CCCC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)NC1CCCC1
• InChI: InChI=1S/C18H25N5OS/c1-12-14-16(23-9-7-22(2)8-10-23)19-11-20-18(14)25-15(12)17(24)21-13-5-3-4-6-13/h11,13H,3-10H2,1-2H3,(H,21,24)
• InChIKey: QWAKAZMIHJNYBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.731322
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.925284
• LogD (pH = 7.4): 2.5634193
• Log P: 2.9177222
• 摩尔折射率: 102.0208 cm^3
• 极化性: 38.29724 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.04
• LOG S: -4.03
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3