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

• ChemBase编号: 398069
• 分子式: C17H21N5O2S2
• 平均质量: 391.51094
• 单一同位素质量: 391.11366694
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)N(C(c1nccs1)C)C
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C17H21N5O2S2/c1-10-12-14(18-5-7-24-4)20-9-21-16(12)26-13(10)17(23)22(3)11(2)15-19-6-8-25-15/h6,8-9,11H,5,7H2,1-4H3,(H,18,20,21)
• InChIKey: DAGPSGTTWPGPQD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.699486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2808902
• LogD (pH = 7.4): 2.2825115
• Log P: 2.2825322
• 摩尔折射率: 104.9048 cm^3
• 极化性: 38.98848 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 1.66
• LOG S: -4.21
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6