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

• ChemBase编号: 854980
• 分子式: C13H16N4O2S
• 平均质量: 292.35674
• 单一同位素质量: 292.09939677
• SMILES: c12c(sc(c1C)C(=O)N[C@@H]1[C@@H](CC1)N)ncn(c2=O)C
• Canonical SMILES: N[C@@H]1CC[C@@H]1NC(=O)c1sc2c(c1C)c(=O)n(cn2)C
• InChI: InChI=1S/C13H16N4O2S/c1-6-9-12(15-5-17(2)13(9)19)20-10(6)11(18)16-8-4-3-7(8)14/h5,7-8H,3-4,14H2,1-2H3,(H,16,18)/t7-,8+/m1/s1
• InChIKey: WWIFSVQUNDWBLV-SFYZADRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.712203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.6116562
• LogD (pH = 7.4): -1.4740287
• Log P: 0.34338075
• 摩尔折射率: 77.6934 cm^3
• 极化性: 28.367805 Å^3
• 极化表面积: 87.79 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: -0.68
• LOG S: -2.06
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 2