ethyl 1-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate

• ChemBase编号: 687046
• 分子式: C21H29N5O3S
• 平均质量: 431.55166
• 单一同位素质量: 431.19911081
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1sc2c(c1C)c(ncn2)N1CCN(CC1)C
• InChI: InChI=1S/C21H29N5O3S/c1-4-29-21(28)15-6-5-7-26(12-15)20(27)17-14(2)16-18(22-13-23-19(16)30-17)25-10-8-24(3)9-11-25/h13,15H,4-12H2,1-3H3
• InChIKey: MFEJSHDRNWIEOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[5-methyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidine-3-carboxylate
• 别名: ethyl 1-{[5-methyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidin-6-yl]carbonyl}-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.5264772
• LogD (pH = 7.4): 2.1643987
• Log P: 2.5184166
• 摩尔折射率: 118.2499 cm^3
• 极化性: 44.621403 Å^3
• 极化表面积: 78.87 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: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -3.32
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3