4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(furan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 723923
• 分子式: C23H24N4O4S
• 平均质量: 452.52606
• 单一同位素质量: 452.15182627
• SMILES: c1(c(c2c(s1)ncnc2NCCc1cc(c(cc1)OC)OC)C)C(=O)NCc1occc1
• Canonical SMILES: COc1cc(CCNc2ncnc3c2c(C)c(s3)C(=O)NCc2ccco2)ccc1OC
• InChI: InChI=1S/C23H24N4O4S/c1-14-19-21(24-9-8-15-6-7-17(29-2)18(11-15)30-3)26-13-27-23(19)32-20(14)22(28)25-12-16-5-4-10-31-16/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,25,28)(H,24,26,27)
• InChIKey: SQAYJRLLKYDFJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(furan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(furan-2-ylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-N-(2-furylmethyl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.394467
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.5615892
• LogD (pH = 7.4): 3.563127
• Log P: 3.5631466
• 摩尔折射率: 124.6202 cm^3
• 极化性: 46.375328 Å^3
• 极化表面积: 98.51 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: 6
• 质子供体: 2
• Log P: 4.17
• LOG S: -5.89
• 极化表面积: 98.51 Å^2
• 可自由旋转的化学键: 7