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

• ChemBase编号: 504883
• 分子式: C24H26N4O3S2
• 平均质量: 482.61824
• 单一同位素质量: 482.14463271
• SMILES: c1(c(c2c(s1)ncnc2NCc1sccc1)C)C(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)c2sc3c(c2C)c(ncn3)NCc2cccs2)C)ccc1OC
• InChI: InChI=1S/C24H26N4O3S2/c1-15-20-22(25-13-17-6-5-11-32-17)26-14-27-23(20)33-21(15)24(29)28(2)10-9-16-7-8-18(30-3)19(12-16)31-4/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,25,26,27)
• InChIKey: HBRWENJPYRJKNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethyl-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethyl-4-[(thiophen-2-ylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethyl-4-[(2-thienylmethyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 16.94523
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.638061
• LogD (pH = 7.4): 4.63944
• Log P: 4.6394577
• 摩尔折射率: 134.0159 cm^3
• 极化性: 50.06833 Å^3
• 极化表面积: 76.58 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: 1
• Log P: 3.81
• LOG S: -5.07
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 7