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

• ChemBase编号: 482833
• 分子式: C16H17N5O2S
• 平均质量: 343.40348
• 单一同位素质量: 343.11029581
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1nc(sc1)c1ncccn1)C1CC1
• Canonical SMILES: O=C(C1CC(=O)N(C1)C1CC1)NCc1csc(n1)c1ncccn1
• InChI: InChI=1S/C16H17N5O2S/c22-13-6-10(8-21(13)12-2-3-12)15(23)19-7-11-9-24-16(20-11)14-17-4-1-5-18-14/h1,4-5,9-10,12H,2-3,6-8H2,(H,19,23)
• InChIKey: FCCXPYQMWURURQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.552364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24993117
• LogD (pH = 7.4): 0.24993095
• Log P: 0.24993123
• 摩尔折射率: 108.5102 cm^3
• 极化性: 33.567238 Å^3
• 极化表面积: 88.08 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: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: -2.31
• 极化表面积: 88.08 Å^2
• 可自由旋转的化学键: 5