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

• ChemBase编号: 400905
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c12c(c(c(s1)C(=O)N[C@@H]1[C@H](CN(C(=O)C)C1)C1CC1)C)c(=O)[nH]cn2
• Canonical SMILES: CC(=O)N1C[C@@H]([C@H](C1)C1CC1)NC(=O)c1sc2c(c1C)c(=O)[nH]cn2
• InChI: InChI=1S/C17H20N4O3S/c1-8-13-15(23)18-7-19-17(13)25-14(8)16(24)20-12-6-21(9(2)22)5-11(12)10-3-4-10/h7,10-12H,3-6H2,1-2H3,(H,20,24)(H,18,19,23)/t11-,12+/m1/s1
• InChIKey: RDKVNUSOTVKQKT-NEPJUHHUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.789405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3322375
• LogD (pH = 7.4): 0.3307196
• Log P: 0.33228302
• 摩尔折射率: 94.5862 cm^3
• 极化性: 34.72767 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.46
• LOG S: -2.22
• 极化表面积: 95.16 Å^2
• 可自由旋转的化学键: 3