1-cyclopentyl-5-oxo-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrrolidine-3-carboxamide

• ChemBase编号: 397462
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc(sc1)c1ncccn1)C1CCCC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CCCC1)NCCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C19H23N5O2S/c25-16-10-13(11-24(16)15-4-1-2-5-15)18(26)22-9-6-14-12-27-19(23-14)17-20-7-3-8-21-17/h3,7-8,12-13,15H,1-2,4-6,9-11H2,(H,22,26)
• InChIKey: ZYDKUUUVODAYNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-oxo-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrrolidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-5-oxo-N-{2-[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]ethyl}pyrrolidine-3-carboxamide
• 别名: 1-cyclopentyl-5-oxo-N-{2-[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]ethyl}-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.117318
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2811898
• LogD (pH = 7.4): 1.2811899
• Log P: 1.2811899
• 摩尔折射率: 122.4116 cm^3
• 极化性: 39.059093 Å^3
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.59
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 6