2-{4-methyl-6-[4-(4H-1,2,4-triazol-4-yl)piperidin-1-yl]pyrimidin-2-yl}phenol

• ChemBase编号: 725351
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c1(nc(N2CCC(n3cnnc3)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C18H20N6O/c1-13-10-17(22-18(21-13)15-4-2-3-5-16(15)25)23-8-6-14(7-9-23)24-11-19-20-12-24/h2-5,10-12,14,25H,6-9H2,1H3
• InChIKey: QJKMWDCBKZBHIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.347652
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.60495
• LogD (pH = 7.4): 1.5483795
• Log P: 1.7571956
• 摩尔折射率: 109.0366 cm^3
• 极化性: 36.24795 Å^3
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -2.17
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 3