N-(9H-fluoren-9-yl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 831639
• 分子式: C26H25N5OS
• 平均质量: 455.5746
• 单一同位素质量: 455.17798145
• SMILES: c12c(c(sc1ncnc2N1CCN(CC1)C)C(=O)NC1c2c(c3c1cccc3)cccc2)C
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)NC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25N5OS/c1-16-21-24(31-13-11-30(2)12-14-31)27-15-28-26(21)33-23(16)25(32)29-22-19-9-5-3-7-17(19)18-8-4-6-10-20(18)22/h3-10,15,22H,11-14H2,1-2H3,(H,29,32)
• InChIKey: HAEHMXZXNSECHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(9H-fluoren-9-yl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(9H-fluoren-9-yl)-5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-9H-fluoren-9-yl-5-methyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.8776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7534673
• LogD (pH = 7.4): 4.391519
• Log P: 4.745713
• 摩尔折射率: 133.5812 cm^3
• 极化性: 51.463795 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: 3.87
• LOG S: -5.91
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 3