ethyl 1-(5-methyl-4-{[3-(morpholin-4-yl)propyl]amino}thieno[2,3-d]pyrimidine-6-carbonyl)piperidine-3-carboxylate

• ChemBase编号: 711558
• 分子式: C23H33N5O4S
• 平均质量: 475.60422
• 单一同位素质量: 475.22532556
• SMILES: c1(c(c2c(s1)ncnc2NCCCN1CCOCC1)C)C(=O)N1CC(C(=O)OCC)CCC1
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)c1sc2c(c1C)c(NCCCN1CCOCC1)ncn2
• InChI: InChI=1S/C23H33N5O4S/c1-3-32-23(30)17-6-4-9-28(14-17)22(29)19-16(2)18-20(25-15-26-21(18)33-19)24-7-5-8-27-10-12-31-13-11-27/h15,17H,3-14H2,1-2H3,(H,24,25,26)
• InChIKey: OUUMCRNOWPGSMD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.213804
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.24753603
• LogD (pH = 7.4): 1.7047591
• Log P: 1.8961351
• 摩尔折射率: 129.924 cm^3
• 极化性: 49.011097 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.09
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 7