2-(1-{1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol

• ChemBase编号: 702884
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n1n(cc(n1)CCO)C1CCN(C(=O)c2nc(nc(c2)CC(C)C)C)CC1
• Canonical SMILES: OCCc1nnn(c1)C1CCN(CC1)C(=O)c1cc(CC(C)C)nc(n1)C
• InChI: InChI=1S/C19H28N6O2/c1-13(2)10-16-11-18(21-14(3)20-16)19(27)24-7-4-17(5-8-24)25-12-15(6-9-26)22-23-25/h11-13,17,26H,4-10H2,1-3H3
• InChIKey: WYIWIFNAYNNFAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-{1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethan-1-ol
• IUPAC传统名: 2-(1-{1-[2-methyl-6-(2-methylpropyl)pyrimidine-4-carbonyl]piperidin-4-yl}-1,2,3-triazol-4-yl)ethanol
• 别名: 2-(1-{1-[(6-isobutyl-2-methylpyrimidin-4-yl)carbonyl]piperidin-4-yl}-1H-1,2,3-triazol-4-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.52424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0249362
• LogD (pH = 7.4): 1.0249995
• Log P: 1.0250003
• 摩尔折射率: 113.989 cm^3
• 极化性: 38.703003 Å^3
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.69
• LOG S: -2.63
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 6