4-methoxy-6-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase编号: 721087
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1n(ccc1c1cc(c2cc(ncn2)OC)ccc1)Cc1noc(c1)C
• Canonical SMILES: COc1ncnc(c1)c1cccc(c1)c1ccn(n1)Cc1noc(c1)C
• InChI: InChI=1S/C19H17N5O2/c1-13-8-16(23-26-13)11-24-7-6-17(22-24)14-4-3-5-15(9-14)18-10-19(25-2)21-12-20-18/h3-10,12H,11H2,1-2H3
• InChIKey: HJEASYNNDMHMGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 4-methoxy-6-(3-{1-[(5-methyl-1,2-oxazol-3-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 4-methoxy-6-(3-{1-[(5-methyl-3-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3500493
• LogD (pH = 7.4): 3.350578
• Log P: 3.350585
• 摩尔折射率: 108.6129 cm^3
• 极化性: 38.869762 Å^3
• 极化表面积: 78.86 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: 6
• 质子供体: 0
• Log P: 2.96
• LOG S: -4.26
• 极化表面积: 78.86 Å^2
• 可自由旋转的化学键: 5