N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2,5-dimethyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 669568
• 分子式: C18H17N3O2S
• 平均质量: 339.41148
• 单一同位素质量: 339.1041478
• SMILES: c12c(sc(c1C)C(=O)N[C@H]1c3c(CC1)cccc3)nc([nH]c2=O)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]c(n2)C)N[C@@H]1CCc2c1cccc2
• InChI: InChI=1S/C18H17N3O2S/c1-9-14-16(22)19-10(2)20-18(14)24-15(9)17(23)21-13-8-7-11-5-3-4-6-12(11)13/h3-6,13H,7-8H2,1-2H3,(H,21,23)(H,19,20,22)/t13-/m1/s1
• InChIKey: GNFXYUHBKKXQRT-CYBMUJFWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.544849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.708672
• LogD (pH = 7.4): 2.706017
• Log P: 2.7087529
• 摩尔折射率: 94.6494 cm^3
• 极化性: 34.52474 Å^3
• 极化表面积: 70.56 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.15
• LOG S: -3.51
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 2