1-[(2-methylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase编号: 593046
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: N1(C(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)Cc1cnc(nc1)C
• Canonical SMILES: O=C(C1CCCN1Cc1cnc(nc1)C)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C20H21N5OS/c1-14-21-9-15(10-22-14)11-25-8-2-3-19(25)20(26)24-17-6-4-16(5-7-17)18-12-27-13-23-18/h4-7,9-10,12-13,19H,2-3,8,11H2,1H3,(H,24,26)
• InChIKey: NXMFMUUXNTYCIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC传统名: 1-[(2-methylpyrimidin-5-yl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]pyrrolidine-2-carboxamide
• 别名: 1-[(2-methyl-5-pyrimidinyl)methyl]-N-[4-(1,3-thiazol-4-yl)phenyl]prolinamide

理论计算性质

JChem

• Acid pKa: 13.06515
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5897018
• LogD (pH = 7.4): 2.5953238
• Log P: 2.6492047
• 摩尔折射率: 107.5102 cm^3
• 极化性: 41.65598 Å^3
• 极化表面积: 71.01 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: 2.23
• LOG S: -4.04
• 极化表面积: 71.01 Å^2
• 可自由旋转的化学键: 5