4-[(2H-1,3-benzodioxol-5-ylmethyl)amino]-N,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 433314
• 分子式: C21H19N5O3S2
• 平均质量: 453.53726
• 单一同位素质量: 453.09293149
• SMILES: c1(c(c2c(s1)ncnc2NCc1cc2c(OCO2)cc1)C)C(=O)N(Cc1nccs1)C
• Canonical SMILES: CN(C(=O)c1sc2c(c1C)c(ncn2)NCc1ccc2c(c1)OCO2)Cc1nccs1
• InChI: InChI=1S/C21H19N5O3S2/c1-12-17-19(23-8-13-3-4-14-15(7-13)29-11-28-14)24-10-25-20(17)31-18(12)21(27)26(2)9-16-22-5-6-30-16/h3-7,10H,8-9,11H2,1-2H3,(H,23,24,25)
• InChIKey: XUJZYDOYKBANIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.506481
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.106841
• LogD (pH = 7.4): 3.10843
• Log P: 3.1084502
• 摩尔折射率: 119.7469 cm^3
• 极化性: 44.83041 Å^3
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.76
• 极化表面积: 89.47 Å^2
• 可自由旋转的化学键: 6