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

• ChemBase编号: 598654
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c([nH]nc1)C1CCN(c2cc(ncn2)COC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COCc1ncnc(c1)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)OC
• InChI: InChI=1S/C21H25N5O2/c1-27-13-17-11-20(23-14-22-17)26-8-6-15(7-9-26)21-19(12-24-25-21)16-4-3-5-18(10-16)28-2/h3-5,10-12,14-15H,6-9,13H2,1-2H3,(H,24,25)
• InChIKey: LYLSKTBHLGJBQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-6-{4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 4-(methoxymethyl)-6-{4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 4-(methoxymethyl)-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): 2.6035926
• LogD (pH = 7.4): 2.6162958
• Log P: 2.61646
• 摩尔折射率: 110.5362 cm^3
• 极化性: 42.311916 Å^3
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.9
• 极化表面积: 76.16 Å^2
• 可自由旋转的化学键: 6