N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 670107
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: c12c(c(c(s1)C(=O)NCC1ON=C(C1)CC)C)c(=O)[nH]cn2
• Canonical SMILES: CCC1=NOC(C1)CNC(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C14H16N4O3S/c1-3-8-4-9(21-18-8)5-15-13(20)11-7(2)10-12(19)16-6-17-14(10)22-11/h6,9H,3-5H2,1-2H3,(H,15,20)(H,16,17,19)
• InChIKey: WVYAAZRKRQNUTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[(3-ethyl-4,5-dihydroisoxazol-5-yl)methyl]-5-methyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 1.31
• LOG S: -2.65
• 极化表面积: 96.44 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 2

JChem

• 摩尔折射率: 82.9327 cm^3
• 极化性: 30.163084 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.789421
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4108421
• LogD (pH = 7.4): 1.4106172
• Log P: 1.412197