2-{4-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylpyrimidin-2-yl}phenol

• ChemBase编号: 686290
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1n(cc(n1)C1CC1)C1CCN(c2nc(c3c(O)cccc3)nc(c2)C)CC1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)n1nnc(c1)C1CC1
• InChI: InChI=1S/C21H24N6O/c1-14-12-20(23-21(22-14)17-4-2-3-5-19(17)28)26-10-8-16(9-11-26)27-13-18(24-25-27)15-6-7-15/h2-5,12-13,15-16,28H,6-11H2,1H3
• InChIKey: YFKRZSMARDXYHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylpyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-[4-(4-cyclopropyl-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylpyrimidin-2-yl}phenol
• 别名: 2-{4-[4-(4-cyclopropyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]-6-methylpyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.3476467
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.422236
• LogD (pH = 7.4): 3.3654194
• Log P: 3.5743127
• 摩尔折射率: 130.22 cm^3
• 极化性: 40.96214 Å^3
• 极化表面积: 79.96 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: 2.33
• LOG S: -3.36
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4