2-methoxy-5-{1-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 429300
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1(ncc(c1)CCn1c(c2cnc(nc2)OC)ncc1)c1ccccc1
• Canonical SMILES: COc1ncc(cn1)c1nccn1CCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C19H18N6O/c1-26-19-21-12-16(13-22-19)18-20-8-10-24(18)9-7-15-11-23-25(14-15)17-5-3-2-4-6-17/h2-6,8,10-14H,7,9H2,1H3
• InChIKey: IYAYSIUKZWAMFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-5-{1-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-methoxy-5-{1-[2-(1-phenylpyrazol-4-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-methoxy-5-{1-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 2.13
• LOG S: -3.54
• 极化表面积: 70.65 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4033928
• LogD (pH = 7.4): 2.790451
• Log P: 2.7997794
• 摩尔折射率: 109.8139 cm^3
• 极化性: 38.349552 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6