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

• ChemBase编号: 534057
• 分子式: C17H18N6O2
• 平均质量: 338.36382
• 单一同位素质量: 338.14912385
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(c3nc(nc(c3)O)C)CC1)c2
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C17H18N6O2/c1-10-18-14(9-16(24)19-10)11-4-6-23(7-5-11)17(25)12-2-3-13-15(8-12)21-22-20-13/h2-3,8-9,11H,4-7H2,1H3,(H,18,19,24)(H,20,21,22)
• InChIKey: SLZCPMWNBHBZGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.207159
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8546181
• LogD (pH = 7.4): 1.7944369
• Log P: 1.8554585
• 摩尔折射率: 92.9007 cm^3
• 极化性: 35.272076 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: -0.52
• LOG S: -2.53
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 2