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

• ChemBase编号: 350368
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: n1n(cc(n1)CN1CCC(c2nc(nc(c2)O)C)CC1)c1ccccc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-14-20-18(11-19(26)21-14)15-7-9-24(10-8-15)12-16-13-25(23-22-16)17-5-3-2-4-6-17/h2-6,11,13,15H,7-10,12H2,1H3,(H,20,21,26)
• InChIKey: GQGDRQGLTSTGLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.693429
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.478505
• LogD (pH = 7.4): 2.780718
• Log P: 2.9024558
• 摩尔折射率: 100.768 cm^3
• 极化性: 38.467487 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: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -1.05
• 极化表面积: 79.96 Å^2
• 可自由旋转的化学键: 4