N-(2-methoxyethyl)-4-[(2-methoxyethyl)amino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 662608
• 分子式: C15H22N4O3S
• 平均质量: 338.42518
• 单一同位素质量: 338.14126158
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)N(CCOC)C
• InChI: InChI=1S/C15H22N4O3S/c1-10-11-13(16-5-7-21-3)17-9-18-14(11)23-12(10)15(20)19(2)6-8-22-4/h9H,5-8H2,1-4H3,(H,16,17,18)
• InChIKey: TWDRBXXCJILBOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-4-[(2-methoxyethyl)amino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-(2-methoxyethyl)-4-[(2-methoxyethyl)amino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(2-methoxyethyl)-4-[(2-methoxyethyl)amino]-N,5-dimethylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 17.700018
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2088792
• LogD (pH = 7.4): 1.2103415
• Log P: 1.2103602
• 摩尔折射率: 92.3064 cm^3
• 极化性: 34.140804 Å^3
• 极化表面积: 76.58 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: 5
• 质子供体: 1
• Log P: 1.15
• LOG S: -2.59
• 极化表面积: 76.58 Å^2
• 可自由旋转的化学键: 6