6-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 690380
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H18N6O2/c1-10-18-14(8-16(24)19-10)12-3-2-6-23(9-12)17(25)11-4-5-13-15(7-11)21-22-20-13/h4-5,7-8,12H,2-3,6,9H2,1H3,(H,18,19,24)(H,20,21,22)
• InChIKey: VPPFIFGNUJMFJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(1H-1,2,3-benzotriazole-5-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-[1-(1H-1,2,3-benzotriazol-5-ylcarbonyl)-3-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 8.206891
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0005577
• LogD (pH = 7.4): 1.9403416
• Log P: 2.001398
• 摩尔折射率: 92.7467 cm^3
• 极化性: 35.271954 Å^3
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.55
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 2