4-(methoxymethyl)-6-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 863693
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(c([nH]nc1)C1CCN(c2cc(ncn2)COC)CC1)c1c(C)cccc1
• Canonical SMILES: COCc1ncnc(c1)N1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C21H25N5O/c1-15-5-3-4-6-18(15)19-12-24-25-21(19)16-7-9-26(10-8-16)20-11-17(13-27-2)22-14-23-20/h3-6,11-12,14,16H,7-10,13H2,1-2H3,(H,24,25)
• InChIKey: XYEQLTUNUATKHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475004
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2746847
• LogD (pH = 7.4): 3.2873883
• Log P: 3.2875528
• 摩尔折射率: 109.1142 cm^3
• 极化性: 41.568687 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: 4
• 质子供体: 1
• Log P: 2.96
• LOG S: -4.38
• 极化表面积: 66.93 Å^2
• 可自由旋转的化学键: 5