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

• ChemBase编号: 603348
• 分子式: C25H27N5O3S
• 平均质量: 477.57858
• 单一同位素质量: 477.18346075
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NCCc1ccncc1
• Canonical SMILES: COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)NCCc2ccncc2)ccc1OC
• InChI: InChI=1S/C25H27N5O3S/c1-16-21-23(27-12-9-18-4-5-19(32-2)20(14-18)33-3)29-15-30-25(21)34-22(16)24(31)28-13-8-17-6-10-26-11-7-17/h4-7,10-11,14-15H,8-9,12-13H2,1-3H3,(H,28,31)(H,27,29,30)
• InChIKey: WVOHQOAGHRBTQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methyl-N-[2-(pyridin-4-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methyl-N-[2-(pyridin-4-yl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-5-methyl-N-[2-(4-pyridinyl)ethyl]thieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626022
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.4560318
• LogD (pH = 7.4): 3.5721328
• Log P: 3.5738888
• 摩尔折射率: 134.8274 cm^3
• 极化性: 50.42757 Å^3
• 极化表面积: 98.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.63
• LOG S: -6.51
• 极化表面积: 98.26 Å^2
• 可自由旋转的化学键: 8