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

• ChemBase编号: 325317
• 分子式: C22H27N5O
• 平均质量: 377.48268
• 单一同位素质量: 377.22156051
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cnc(nc2)COC)CC1)c1c(C)cccc1
• Canonical SMILES: COCc1ncc(cn1)CN1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C22H27N5O/c1-16-5-3-4-6-19(16)20-13-25-26-22(20)18-7-9-27(10-8-18)14-17-11-23-21(15-28-2)24-12-17/h3-6,11-13,18H,7-10,14-15H2,1-2H3,(H,25,26)
• InChIKey: AWCQNLOLURDLHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475115
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31737325
• LogD (pH = 7.4): 2.0910068
• Log P: 2.7840836
• 摩尔折射率: 112.9477 cm^3
• 极化性: 43.81151 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: 1.93
• LOG S: -2.59
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 6