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

• ChemBase编号: 769623
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cnc(nc2)OC)CC1)c1ccccc1
• Canonical SMILES: COc1ncc(cn1)CN1CCC(CC1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-26-20-21-11-15(12-22-20)14-25-9-7-17(8-10-25)19-18(13-23-24-19)16-5-3-2-4-6-16/h2-6,11-13,17H,7-10,14H2,1H3,(H,23,24)
• InChIKey: RDDHAMLLDMDKNH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.457148
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.22419707
• LogD (pH = 7.4): 1.971106
• Log P: 2.5768929
• 摩尔折射率: 103.2379 cm^3
• 极化性: 40.196613 Å^3
• 极化表面积: 66.93 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: 1.9
• LOG S: -2.36
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5