(3S,5R)-5-(cyclopropylcarbamoyl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid

• ChemBase编号: 474842
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: N1(c2c3c(ncn2)scc3)C[C@H](C(=O)NC2CC2)C[C@@H](C1)C(=O)O
• Canonical SMILES: O=C([C@@H]1C[C@@H](CN(C1)c1ncnc2c1ccs2)C(=O)O)NC1CC1
• InChI: InChI=1S/C16H18N4O3S/c21-14(19-11-1-2-11)9-5-10(16(22)23)7-20(6-9)13-12-3-4-24-15(12)18-8-17-13/h3-4,8-11H,1-2,5-7H2,(H,19,21)(H,22,23)/t9-,10+/m1/s1
• InChIKey: DQQYXTRTHHKODV-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-5-(cyclopropylcarbamoyl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-5-[(cyclopropylamino)carbonyl]-1-thieno[2,3-d]pyrimidin-4-yl-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.7058377
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.38367796
• LogD (pH = 7.4): -1.3542222
• Log P: 1.0263623
• 摩尔折射率: 89.001 cm^3
• 极化性: 33.96039 Å^3
• 极化表面积: 95.42 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: 5
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.01
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4