4-{3-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]phenyl}-2-methylpyrimidine

• ChemBase编号: 658866
• 分子式: C19H17N5O
• 平均质量: 331.37118
• 单一同位素质量: 331.14331019
• SMILES: c1(c2n(c3cc(c4nc(ncc4)C)ccc3)ccn2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)c1nccn1c1cccc(c1)c1ccnc(n1)C
• InChI: InChI=1S/C19H17N5O/c1-3-15-12-18(25-23-15)19-21-9-10-24(19)16-6-4-5-14(11-16)17-7-8-20-13(2)22-17/h4-12H,3H2,1-2H3
• InChIKey: XCIGSKMWZKTROM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[2-(3-ethyl-1,2-oxazol-5-yl)-1H-imidazol-1-yl]phenyl}-2-methylpyrimidine
• IUPAC传统名: 4-{3-[2-(3-ethyl-1,2-oxazol-5-yl)imidazol-1-yl]phenyl}-2-methylpyrimidine
• 别名: 4-{3-[2-(3-ethylisoxazol-5-yl)-1H-imidazol-1-yl]phenyl}-2-methylpyrimidine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.72
• LOG S: -3.94
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5

JChem

• LogD (pH = 5.5): 3.5461757
• LogD (pH = 7.4): 3.569595
• Log P: 3.569902
• 摩尔折射率: 115.6988 cm^3
• 极化性: 38.240826 Å^3
• 极化表面积: 69.63 Å^2
• 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