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

• ChemBase编号: 761909
• 分子式: C19H21N5O
• 平均质量: 335.40294
• 单一同位素质量: 335.17461032
• SMILES: c1(noc(c1)C)C1N(Cc2cnc(nc2)c2ncccc2)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C19H21N5O/c1-14-10-17(23-25-14)18-7-3-5-9-24(18)13-15-11-21-19(22-12-15)16-6-2-4-8-20-16/h2,4,6,8,10-12,18H,3,5,7,9,13H2,1H3
• InChIKey: ABRQHOISZSALNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• IUPAC传统名: 5-{[2-(5-methyl-1,2-oxazol-3-yl)piperidin-1-yl]methyl}-2-(pyridin-2-yl)pyrimidine
• 别名: 5-{[2-(5-methylisoxazol-3-yl)piperidin-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): 1.7277049
• LogD (pH = 7.4): 2.878153
• Log P: 2.9580972
• 摩尔折射率: 106.7166 cm^3
• 极化性: 37.10739 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: 1.53
• LOG S: -1.94
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4