2-(dimethyl-1,2-oxazol-4-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]pyrrolidine-1-carboxamide

• ChemBase编号: 653870
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(C2N(C(=O)Nc3cc(c4nc(ncc4)C)ccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1nccc(n1)c1cccc(c1)NC(=O)N1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C21H23N5O2/c1-13-20(14(2)28-25-13)19-8-5-11-26(19)21(27)24-17-7-4-6-16(12-17)18-9-10-22-15(3)23-18/h4,6-7,9-10,12,19H,5,8,11H2,1-3H3,(H,24,27)
• InChIKey: BLHCFADSOPNLHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]pyrrolidine-1-carboxamide
• IUPAC传统名: 2-(dimethyl-1,2-oxazol-4-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]pyrrolidine-1-carboxamide
• 别名: 2-(3,5-dimethylisoxazol-4-yl)-N-[3-(2-methylpyrimidin-4-yl)phenyl]pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.146386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1099932
• LogD (pH = 7.4): 3.1116476
• Log P: 3.1116693
• 摩尔折射率: 108.451 cm^3
• 极化性: 41.15899 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.09
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3