5-methoxy-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 644931
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1c(cc(o1)CN(c1ncc(cn1)OC)C)c1ccccc1
• Canonical SMILES: COc1cnc(nc1)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C16H16N4O2/c1-20(16-17-9-14(21-2)10-18-16)11-13-8-15(19-22-13)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
• InChIKey: HLWXXYFMIMVVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: 5-methoxy-N-methyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrimidin-2-amine
• 别名: 5-methoxy-N-methyl-N-[(3-phenyl-5-isoxazolyl)methyl]-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.7205784
• LogD (pH = 7.4): 2.7209842
• Log P: 2.7209895
• 摩尔折射率: 84.2564 cm^3
• 极化性: 32.404896 Å^3
• 极化表面积: 64.28 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: 0
• Log P: 2.76
• LOG S: -3.72
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 5