N-(2-hydroxyethyl)-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 653769
• 分子式: C22H28N4O3S
• 平均质量: 428.54772
• 单一同位素质量: 428.18821178
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(OC)ccc1)C)C(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)c1sc2c(c1C)c(NCCc1cccc(c1)OC)ncn2)C(C)C
• InChI: InChI=1S/C22H28N4O3S/c1-14(2)26(10-11-27)22(28)19-15(3)18-20(24-13-25-21(18)30-19)23-9-8-16-6-5-7-17(12-16)29-4/h5-7,12-14,27H,8-11H2,1-4H3,(H,23,24,25)
• InChIKey: QFINEDQLBUVSBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methyl-N-(propan-2-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-isopropyl-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-hydroxyethyl)-N-isopropyl-4-{[2-(3-methoxyphenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 15.5728855
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2415195
• LogD (pH = 7.4): 3.2430358
• Log P: 3.243055
• 摩尔折射率: 121.5099 cm^3
• 极化性: 45.3623 Å^3
• 极化表面积: 87.58 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: 5
• 质子供体: 2
• Log P: 3.52
• LOG S: -4.38
• 极化表面积: 87.58 Å^2
• 可自由旋转的化学键: 7