2,5-dimethyl-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: 586806
• 分子式: C18H20N4O4S
• 平均质量: 388.4408
• 单一同位素质量: 388.12052614
• SMILES: c12c(sc(c1C)C(=O)N[C@@H]1[C@H](Cc3onc(c3)C)COC1)nc([nH]c2=O)C
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C
• InChI: InChI=1S/C18H20N4O4S/c1-8-4-12(26-22-8)5-11-6-25-7-13(11)21-17(24)15-9(2)14-16(23)19-10(3)20-18(14)27-15/h4,11,13H,5-7H2,1-3H3,(H,21,24)(H,19,20,23)/t11-,13+/m1/s1
• InChIKey: KZPGSADTGFBAQN-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-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: 2,5-dimethyl-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: 2,5-dimethyl-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: 9.544877
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6589021
• LogD (pH = 7.4): 0.65625125
• Log P: 0.6589874
• 摩尔折射率: 101.2435 cm^3
• 极化性: 36.79528 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: 0.13
• LOG S: -3.45
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 4