4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 692311
• 分子式: C23H25N5O4S
• 平均质量: 467.5407
• 单一同位素质量: 467.16272531
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)N(Cc1nocc1)C
• Canonical SMILES: COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)N(Cc2nocc2)C)ccc1OC
• InChI: InChI=1S/C23H25N5O4S/c1-14-19-21(24-9-7-15-5-6-17(30-3)18(11-15)31-4)25-13-26-22(19)33-20(14)23(29)28(2)12-16-8-10-32-27-16/h5-6,8,10-11,13H,7,9,12H2,1-4H3,(H,24,25,26)
• InChIKey: VLNWSGQVXDJOMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N,5-dimethyl-N-(1,2-oxazol-3-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(3-isoxazolylmethyl)-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 19.011093
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1710556
• LogD (pH = 7.4): 3.172574
• Log P: 3.1725934
• 摩尔折射率: 128.0458 cm^3
• 极化性: 47.355614 Å^3
• 极化表面积: 102.61 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: 2.88
• LOG S: -4.56
• 极化表面积: 102.61 Å^2
• 可自由旋转的化学键: 7