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

• ChemBase编号: 448979
• 分子式: C22H23N5O3S2
• 平均质量: 469.57972
• 单一同位素质量: 469.12423162
• SMILES: c1(c(c2c(s1)ncnc2NCc1c(c(OC)ccc1)OC)C)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: COc1c(cccc1OC)CNc1ncnc2c1c(C)c(s2)C(=O)N(Cc1cscn1)C
• InChI: InChI=1S/C22H23N5O3S2/c1-13-17-20(23-8-14-6-5-7-16(29-3)18(14)30-4)24-11-25-21(17)32-19(13)22(28)27(2)9-15-10-31-12-26-15/h5-7,10-12H,8-9H2,1-4H3,(H,23,24,25)
• InChIKey: FIWUGARKEBWPBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.353271
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1766229
• LogD (pH = 7.4): 3.17816
• Log P: 3.1781795
• 摩尔折射率: 127.0572 cm^3
• 极化性: 47.37938 Å^3
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.6
• LOG S: -4.71
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 6