N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 708845
• 分子式: C24H31N5O3S
• 平均质量: 469.59964
• 单一同位素质量: 469.21476088
• SMILES: c1(c(c2c(s1)ncnc2N1CCN(CC1)C)C)C(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)c2sc3c(c2C)c(ncn3)N2CCN(CC2)C)C)ccc1OC
• InChI: InChI=1S/C24H31N5O3S/c1-16-20-22(29-12-10-27(2)11-13-29)25-15-26-23(20)33-21(16)24(30)28(3)9-8-17-6-7-18(31-4)19(14-17)32-5/h6-7,14-15H,8-13H2,1-5H3
• InChIKey: OQKLKYNFKQBPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-N,5-dimethyl-4-(4-methyl-1-piperazinyl)thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.492462
• LogD (pH = 7.4): 3.1304207
• Log P: 3.4844882
• 摩尔折射率: 132.7983 cm^3
• 极化性: 49.97507 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 0
• Log P: 1.84
• LOG S: -2.52
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 5