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

• ChemBase编号: 582730
• 分子式: C16H19N5O2S2
• 平均质量: 377.48436
• 单一同位素质量: 377.09801687
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)N(Cc1nccs1)C
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)N(Cc1nccs1)C
• InChI: InChI=1S/C16H19N5O2S2/c1-10-12-14(18-4-6-23-3)19-9-20-15(12)25-13(10)16(22)21(2)8-11-17-5-7-24-11/h5,7,9H,4,6,8H2,1-3H3,(H,18,19,20)
• InChIKey: CDGLCLPMASXHDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methoxyethyl)amino]-N,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 4-[(2-methoxyethyl)amino]-N,5-dimethyl-N-(1,3-thiazol-2-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 4-[(2-methoxyethyl)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: 17.69971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.712097
• LogD (pH = 7.4): 1.713747
• Log P: 1.713768
• 摩尔折射率: 100.4109 cm^3
• 极化性: 37.158592 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: 1.35
• LOG S: -3.23
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 6