(2S)-2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)-3-phenylpropanamide

• ChemBase编号: 369690
• 分子式: C17H18N4OS
• 平均质量: 326.41602
• 单一同位素质量: 326.12013222
• SMILES: c12c(sc(c2C)C)ncnc1N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@@H](Nc1ncnc2c1c(C)c(s2)C)Cc1ccccc1
• InChI: InChI=1S/C17H18N4OS/c1-10-11(2)23-17-14(10)16(19-9-20-17)21-13(15(18)22)8-12-6-4-3-5-7-12/h3-7,9,13H,8H2,1-2H3,(H2,18,22)(H,19,20,21)/t13-/m0/s1
• InChIKey: BSRNDJWIYUFVHX-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)-3-phenylpropanamide
• IUPAC传统名: (2S)-2-({5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}amino)-3-phenylpropanamide
• 别名: (2S)-2-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]-3-phenylpropanamide

理论计算性质

JChem

• Acid pKa: 14.437126
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4085655
• LogD (pH = 7.4): 3.4157786
• Log P: 3.4158714
• 摩尔折射率: 93.6395 cm^3
• 极化性: 35.035027 Å^3
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.16
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 5