2-{4-methyl-6-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl}phenol

• ChemBase编号: 753701
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(N2CCC(c3nc(n[nH]3)C)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCC(CC1)c1[nH]nc(n1)C
• InChI: InChI=1S/C19H22N6O/c1-12-11-17(22-19(20-12)15-5-3-4-6-16(15)26)25-9-7-14(8-10-25)18-21-13(2)23-24-18/h3-6,11,14,26H,7-10H2,1-2H3,(H,21,23,24)
• InChIKey: VMILIVYDATUHAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-methyl-6-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl}phenol
• IUPAC传统名: 2-{4-methyl-6-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]pyrimidin-2-yl}phenol
• 别名: 2-{4-methyl-6-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]pyrimidin-2-yl}phenol

理论计算性质

JChem

• Acid pKa: 7.3475146
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4451072
• LogD (pH = 7.4): 3.3891807
• Log P: 3.5978844
• 摩尔折射率: 113.1707 cm^3
• 极化性: 38.00143 Å^3
• 极化表面积: 90.82 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: 2
• Log P: 2.38
• LOG S: -2.74
• 极化表面积: 90.82 Å^2
• 可自由旋转的化学键: 3