4-methoxy-6-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 490016
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c([nH]nc1)C1CCN(c2cc(ncn2)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)c1ncnc(c1)OC
• InChI: InChI=1S/C20H23N5O2/c1-26-16-5-3-4-15(10-16)17-12-23-24-20(17)14-6-8-25(9-7-14)18-11-19(27-2)22-13-21-18/h3-5,10-14H,6-9H2,1-2H3,(H,23,24)
• InChIKey: JHZLKGBADRADTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-methoxy-6-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 4-methoxy-6-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• Acid pKa: 14.37549
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0254152
• LogD (pH = 7.4): 3.0950325
• Log P: 3.0959978
• 摩尔折射率: 106.268 cm^3
• 极化性: 40.46036 Å^3
• 极化表面积: 76.16 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: 1
• Log P: 3.33
• LOG S: -4.71
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 5