N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 599029
• 分子式: C14H18N4O3S
• 平均质量: 322.38272
• 单一同位素质量: 322.10996146
• SMILES: c12c(sc(c1C)C(=O)N[C@H]1[C@H](O)CNCC1)nc([nH]c2=O)C
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1sc2c(c1C)c(=O)[nH]c(n2)C
• InChI: InChI=1S/C14H18N4O3S/c1-6-10-12(20)16-7(2)17-14(10)22-11(6)13(21)18-8-3-4-15-5-9(8)19/h8-9,15,19H,3-5H2,1-2H3,(H,18,21)(H,16,17,20)/t8-,9-/m1/s1
• InChIKey: YGCDHZDMEWAVCP-RKDXNWHRSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(3R,4R)-3-hydroxypiperidin-4-yl]-2,5-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-2,5-dimethyl-4-oxo-3,4-dihydrothieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 9.782841
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -3.7592146
• LogD (pH = 7.4): -2.5730867
• Log P: -1.2278669
• 摩尔折射率: 83.7095 cm^3
• 极化性: 30.867668 Å^3
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 2

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.97
• LOG S: -2.03
• 极化表面积: 107.11 Å^2
• 可自由旋转的化学键: 2