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

• ChemBase编号: 685094
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c12c(c(sc1ncnc2N(CC)CC)C(=O)NCc1occc1)C
• Canonical SMILES: CCN(c1ncnc2c1c(C)c(s2)C(=O)NCc1ccco1)CC
• InChI: InChI=1S/C17H20N4O2S/c1-4-21(5-2)15-13-11(3)14(24-17(13)20-10-19-15)16(22)18-9-12-7-6-8-23-12/h6-8,10H,4-5,9H2,1-3H3,(H,18,22)
• InChIKey: WFYFHVVWVIBAPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.388881
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2130363
• LogD (pH = 7.4): 3.2142215
• Log P: 3.2142365
• 摩尔折射率: 96.0582 cm^3
• 极化性: 35.493755 Å^3
• 极化表面积: 71.26 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: 3.55
• LOG S: -4.51
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 3