5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine

• ChemBase编号: 760840
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: c1(onc(c1)C)C1N(Cc2cnc(nc2)c2ncccc2)CCC1
• Canonical SMILES: Cc1noc(c1)C1CCCN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C18H19N5O/c1-13-9-17(24-22-13)16-6-4-8-23(16)12-14-10-20-18(21-11-14)15-5-2-3-7-19-15/h2-3,5,7,9-11,16H,4,6,8,12H2,1H3
• InChIKey: PZPOXTAAGYGKFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[2-(3-methylisoxazol-5-yl)pyrrolidin-1-yl]methyl}-2-pyridin-2-ylpyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.16512662
• LogD (pH = 7.4): 1.8162804
• Log P: 2.1845765
• 摩尔折射率: 101.882 cm^3
• 极化性: 35.262783 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 0.96
• LOG S: -1.36
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4