(2S)-2-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}-3-phenylpropanamide

• ChemBase编号: 346924
• 分子式: C16H15N3O2S
• 平均质量: 313.3742
• 单一同位素质量: 313.08849774
• SMILES: n1(c(=O)c2c(nc1)scc2C)[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@@H](n1cnc2c(c1=O)c(C)cs2)Cc1ccccc1
• InChI: InChI=1S/C16H15N3O2S/c1-10-8-22-15-13(10)16(21)19(9-18-15)12(14(17)20)7-11-5-3-2-4-6-11/h2-6,8-9,12H,7H2,1H3,(H2,17,20)/t12-/m0/s1
• InChIKey: FQULQRIGYGGDBH-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{5-methyl-4-oxo-3H,4H-thieno[2,3-d]pyrimidin-3-yl}-3-phenylpropanamide
• IUPAC传统名: (2S)-2-{5-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl}-3-phenylpropanamide
• 别名: (2S)-2-(5-methyl-4-oxothieno[2,3-d]pyrimidin-3(4H)-yl)-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 15.277675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3042681
• LogD (pH = 7.4): 2.3044066
• Log P: 2.3044086
• 摩尔折射率: 86.1227 cm^3
• 极化性: 31.77435 Å^3
• 极化表面积: 75.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.6
• LOG S: -2.85
• 极化表面积: 77.98 Å^2
• 可自由旋转的化学键: 4