4-[4-(1H-imidazol-2-yl)piperidin-1-yl]-5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidine

• ChemBase编号: 472205
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(c(c(ncn1)Oc1c(nccc1)C)C)N1CCC(c2ncc[nH]2)CC1
• Canonical SMILES: Cc1c(ncnc1N1CCC(CC1)c1[nH]ccn1)Oc1cccnc1C
• InChI: InChI=1S/C19H22N6O/c1-13-18(25-10-5-15(6-11-25)17-21-8-9-22-17)23-12-24-19(13)26-16-4-3-7-20-14(16)2/h3-4,7-9,12,15H,5-6,10-11H2,1-2H3,(H,21,22)
• InChIKey: ZMFMGWAOYTZNER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1H-imidazol-2-yl)piperidin-1-yl]-5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidine
• IUPAC传统名: 4-[4-(1H-imidazol-2-yl)piperidin-1-yl]-5-methyl-6-[(2-methylpyridin-3-yl)oxy]pyrimidine
• 别名: 4-[4-(1H-imidazol-2-yl)-1-piperidinyl]-5-methyl-6-[(2-methyl-3-pyridinyl)oxy]pyrimidine

理论计算性质

JChem

• Acid pKa: 13.58957
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.291847
• LogD (pH = 7.4): 2.3571084
• Log P: 2.5483975
• 摩尔折射率: 100.6862 cm^3
• 极化性: 37.45386 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.17
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 4