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

• ChemBase编号: 325142
• 分子式: C14H20N4O2S
• 平均质量: 308.3992
• 单一同位素质量: 308.1306969
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)N(CCOC)C
• Canonical SMILES: COCCN(C(=O)c1sc2c(c1C)c(NCC)ncn2)C
• InChI: InChI=1S/C14H20N4O2S/c1-5-15-12-10-9(2)11(21-13(10)17-8-16-12)14(19)18(3)6-7-20-4/h8H,5-7H2,1-4H3,(H,15,16,17)
• InChIKey: FZWVTMOGNJCDFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.505096
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6125838
• LogD (pH = 7.4): 1.614124
• Log P: 1.6141436
• 摩尔折射率: 86.0115 cm^3
• 极化性: 31.581905 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.82
• LOG S: -2.88
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 3