methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 693065
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1oc(cc1CN(Cc1cnc(nc1)c1ncccc1)C)c1ccccc1
• Canonical SMILES: CN(Cc1noc(c1)c1ccccc1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C21H19N5O/c1-26(15-18-11-20(27-25-18)17-7-3-2-4-8-17)14-16-12-23-21(24-13-16)19-9-5-6-10-22-19/h2-13H,14-15H2,1H3
• InChIKey: ZXNKTYDFUIWCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: methyl[(5-phenyl-1,2-oxazol-3-yl)methyl]{[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: N-methyl-1-(5-phenylisoxazol-3-yl)-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5302126
• LogD (pH = 7.4): 3.333374
• Log P: 3.3641295
• 摩尔折射率: 114.6933 cm^3
• 极化性: 41.546707 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.63
• LOG S: -3.04
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6