N-(2,2-dimethyloxan-4-yl)-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 564095
• 分子式: C24H30N4O3S
• 平均质量: 454.585
• 单一同位素质量: 454.20386184
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)NC1CC(OCC1)(C)C
• Canonical SMILES: COc1cccc(c1)CCNc1ncnc2c1c(C)c(s2)C(=O)NC1CCOC(C1)(C)C
• InChI: InChI=1S/C24H30N4O3S/c1-15-19-21(25-10-8-16-6-5-7-18(12-16)30-4)26-14-27-23(19)32-20(15)22(29)28-17-9-11-31-24(2,3)13-17/h5-7,12,14,17H,8-11,13H2,1-4H3,(H,28,29)(H,25,26,27)
• InChIKey: LEQSHPJDEQUXAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,2-dimethyloxan-4-yl)-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2,2-dimethyloxan-4-yl)-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.734722
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5928767
• LogD (pH = 7.4): 3.5944164
• Log P: 3.594436
• 摩尔折射率: 128.686 cm^3
• 极化性: 48.38646 Å^3
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.96
• LOG S: -6.37
• 极化表面积: 85.37 Å^2
• 可自由旋转的化学键: 6