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

• ChemBase编号: 541914
• 分子式: C18H17N3O3S
• 平均质量: 355.41088
• 单一同位素质量: 355.09906242
• SMILES: c12c(sc(c1C)C(=O)N[C@@H]1c3c(C[C@H]1O)cccc3)ncn(c2=O)C
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1sc3c(c1C)c(=O)n(cn3)C)cccc2
• InChI: InChI=1S/C18H17N3O3S/c1-9-13-17(19-8-21(2)18(13)24)25-15(9)16(23)20-14-11-6-4-3-5-10(11)7-12(14)22/h3-6,8,12,14,22H,7H2,1-2H3,(H,20,23)/t12-,14-/m1/s1
• InChIKey: XAEHKNYXHGHKSA-TZMCWYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.576758
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8087956
• LogD (pH = 7.4): 1.8088261
• Log P: 1.8088267
• 摩尔折射率: 96.4171 cm^3
• 极化性: 35.180084 Å^3
• 极化表面积: 82.0 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: 4
• 质子供体: 2
• Log P: 0.95
• LOG S: -2.6
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 2