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

• ChemBase编号: 737622
• 分子式: C16H18N4O2S
• 平均质量: 330.40472
• 单一同位素质量: 330.11504684
• SMILES: c1(c(c2c(s1)ncnc2NCC)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CCNc1ncnc2c1c(C)c(s2)C(=O)N(Cc1ccco1)C
• InChI: InChI=1S/C16H18N4O2S/c1-4-17-14-12-10(2)13(23-15(12)19-9-18-14)16(21)20(3)8-11-6-5-7-22-11/h5-7,9H,4,8H2,1-3H3,(H,17,18,19)
• InChIKey: IQTDFLMYXLBXKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.504759
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4442825
• LogD (pH = 7.4): 2.4458194
• Log P: 2.445839
• 摩尔折射率: 91.9715 cm^3
• 极化性: 33.65952 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.72
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3