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

• ChemBase编号: 314547
• 分子式: C17H18N4O4S
• 平均质量: 374.41422
• 单一同位素质量: 374.10487608
• SMILES: c12c(c(c(s1)C(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)C)c(=O)[nH]cn2
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C17H18N4O4S/c1-8-3-11(25-21-8)4-10-5-24-6-12(10)20-16(23)14-9(2)13-15(22)18-7-19-17(13)26-14/h3,7,10,12H,4-6H2,1-2H3,(H,20,23)(H,18,19,22)/t10-,12+/m1/s1
• InChIKey: BSAXQSZHPUFVDS-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: 5-methyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: 5-methyl-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.789396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6102366
• LogD (pH = 7.4): 0.60872525
• Log P: 0.6102887
• 摩尔折射率: 96.753 cm^3
• 极化性: 34.974167 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.19
• LOG S: -3.4
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 4