4-(2,6-dimethylpyridin-3-yl)-2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyrimidine

• ChemBase编号: 842786
• 分子式: C22H21N5O
• 平均质量: 371.43504
• 单一同位素质量: 371.17461032
• SMILES: c1(c2nc(c3c(nc(cc3)C)C)ccn2)cn(nc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cn1ncc(c1)c1nccc(n1)c1ccc(nc1C)C
• InChI: InChI=1S/C22H21N5O/c1-15-4-9-20(16(2)25-15)21-10-11-23-22(26-21)18-12-24-27(14-18)13-17-5-7-19(28-3)8-6-17/h4-12,14H,13H2,1-3H3
• InChIKey: ZTCMNWOWTZCHJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyridin-3-yl)-2-{1-[(4-methoxyphenyl)methyl]-1H-pyrazol-4-yl}pyrimidine
• IUPAC传统名: 4-(2,6-dimethylpyridin-3-yl)-2-{1-[(4-methoxyphenyl)methyl]pyrazol-4-yl}pyrimidine
• 别名: 4-(2,6-dimethylpyridin-3-yl)-2-[1-(4-methoxybenzyl)-1H-pyrazol-4-yl]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9934607
• LogD (pH = 7.4): 3.4708505
• Log P: 3.482302
• 摩尔折射率: 129.9029 cm^3
• 极化性: 43.12551 Å^3
• 极化表面积: 65.72 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: 3.6
• LOG S: -4.98
• 极化表面积: 65.72 Å^2
• 可自由旋转的化学键: 5