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

• ChemBase编号: 557978
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: n1n(Cc2n(cnc2)C)ccc1c1cc(c2cc(ncn2)OC)ccc1
• Canonical SMILES: COc1ncnc(c1)c1cccc(c1)c1ccn(n1)Cc1cncn1C
• InChI: InChI=1S/C19H18N6O/c1-24-13-20-10-16(24)11-25-7-6-17(23-25)14-4-3-5-15(8-14)18-9-19(26-2)22-12-21-18/h3-10,12-13H,11H2,1-2H3
• InChIKey: RKKIYNHYKVMCOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine
• IUPAC传统名: 4-methoxy-6-(3-{1-[(3-methylimidazol-4-yl)methyl]pyrazol-3-yl}phenyl)pyrimidine
• 别名: 4-methoxy-6-(3-{1-[(1-methyl-1H-imidazol-5-yl)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): 2.199927
• LogD (pH = 7.4): 2.6649413
• Log P: 2.7302134
• 摩尔折射率: 110.2724 cm^3
• 极化性: 39.71843 Å^3
• 极化表面积: 70.65 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: 2.56
• LOG S: -3.91
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 5