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

• ChemBase编号: 671475
• 分子式: C20H29N5O2S
• 平均质量: 403.54156
• 单一同位素质量: 403.20419619
• SMILES: c12c(c(sc1ncnc2N1CCN(CC1)C)C(=O)NC1CC(OCC1)(C)C)C
• Canonical SMILES: CN1CCN(CC1)c1ncnc2c1c(C)c(s2)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C20H29N5O2S/c1-13-15-17(25-8-6-24(4)7-9-25)21-12-22-19(15)28-16(13)18(26)23-14-5-10-27-20(2,3)11-14/h12,14H,5-11H2,1-4H3,(H,23,26)
• InChIKey: MGJRJUUXGKXCPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.728649
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.22892322
• LogD (pH = 7.4): 1.8670572
• Log P: 2.2213583
• 摩尔折射率: 113.1401 cm^3
• 极化性: 42.682713 Å^3
• 极化表面积: 70.59 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -4.21
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 3