5-{1-[(3-methyl-1,2-oxazol-5-yl)methyl]-1H-imidazol-2-yl}-2-(2-methylphenyl)pyrimidine

• ChemBase编号: 657828
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(n(Cc2onc(c2)C)ccn1)c1cnc(nc1)c1c(C)cccc1
• Canonical SMILES: Cc1noc(c1)Cn1ccnc1c1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C19H17N5O/c1-13-5-3-4-6-17(13)18-21-10-15(11-22-18)19-20-7-8-24(19)12-16-9-14(2)23-25-16/h3-11H,12H2,1-2H3
• InChIKey: ZHSDRNBGWPCFNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -3.46

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9244351
• LogD (pH = 7.4): 3.2862465
• Log P: 3.294276
• 摩尔折射率: 116.6513 cm^3
• 极化性: 36.76679 Å^3
• 极化表面积: 69.63 Å^2