N,3,5-trimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 655131
• 分子式: C17H21N5O3S
• 平均质量: 375.44534
• 单一同位素质量: 375.13651056
• SMILES: c12c(sc(c1C)C(=O)N(Cc1nc(no1)CC(C)C)C)ncn(c2=O)C
• Canonical SMILES: CC(Cc1noc(n1)CN(C(=O)c1sc2c(c1C)c(=O)n(cn2)C)C)C
• InChI: InChI=1S/C17H21N5O3S/c1-9(2)6-11-19-12(25-20-11)7-21(4)17(24)14-10(3)13-15(26-14)18-8-22(5)16(13)23/h8-9H,6-7H2,1-5H3
• InChIKey: AZRURNPYRVRNMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,3,5-trimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N,3,5-trimethyl-N-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N,3,5-trimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0651784
• LogD (pH = 7.4): 2.0652087
• Log P: 2.0652092
• 摩尔折射率: 100.7155 cm^3
• 极化性: 35.936657 Å^3
• 极化表面积: 91.9 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: 6
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.8
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 5