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

• ChemBase编号: 340891
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1(c(c2nc(ncc2)CC)ncc1)Cc1onc(c1)CC
• Canonical SMILES: CCc1noc(c1)Cn1ccnc1c1ccnc(n1)CC
• InChI: InChI=1S/C15H17N5O/c1-3-11-9-12(21-19-11)10-20-8-7-17-15(20)13-5-6-16-14(4-2)18-13/h5-9H,3-4,10H2,1-2H3
• InChIKey: MLCFFBDIJZVLPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.634396
• LogD (pH = 7.4): 2.63616
• Log P: 2.6361825
• 摩尔折射率: 89.7052 cm^3
• 极化性: 30.17927 Å^3
• 极化表面积: 69.63 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: 1.52
• LOG S: -2.56
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5