2-(methoxymethyl)-5-{[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 789070
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(Cc2cnc(nc2)COC)CCC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-27-15-20-22-10-16(11-23-20)13-26-9-5-8-18(14-26)21-19(12-24-25-21)17-6-3-2-4-7-17/h2-4,6-7,10-12,18H,5,8-9,13-15H2,1H3,(H,24,25)
• InChIKey: YOBBQYPOTOOOBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.399271
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.48328656
• LogD (pH = 7.4): 1.3055935
• Log P: 2.3295944
• 摩尔折射率: 107.8077 cm^3
• 极化性: 42.045708 Å^3
• 极化表面积: 66.93 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: 1.88
• LOG S: -2.45
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6