N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-5-propyl-1,2-oxazole-3-carboxamide

• ChemBase编号: 391075
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c12c(c(=O)[nH]c(n1)CCNC(=O)c1noc(c1)CCC)c(c(s2)C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C17H20N4O3S/c1-4-5-11-8-12(21-24-11)15(22)18-7-6-13-19-16(23)14-9(2)10(3)25-17(14)20-13/h8H,4-7H2,1-3H3,(H,18,22)(H,19,20,23)
• InChIKey: UFIDHXOOHQPRPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{5,6-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-5-propyl-1,2-oxazole-3-carboxamide
• IUPAC传统名: N-(2-{5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl}ethyl)-5-propyl-1,2-oxazole-3-carboxamide
• 别名: N-[2-(5,6-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidin-2-yl)ethyl]-5-propyl-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 9.526099
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7815547
• LogD (pH = 7.4): 2.7793574
• Log P: 2.7821126
• 摩尔折射率: 97.2712 cm^3
• 极化性: 34.855156 Å^3
• 极化表面积: 96.59 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: 5
• 质子供体: 2
• Log P: 1.64
• LOG S: -3.23
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 6