2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 694016
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(nc2c(n1)cccc2)CC(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1cc(O)nc(n1)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H20N6O2/c1-12-19-16(10-17(25)20-12)13-6-8-23(9-7-13)18(26)11-24-21-14-4-2-3-5-15(14)22-24/h2-5,10,13H,6-9,11H2,1H3,(H,19,20,25)
• InChIKey: ACOBWLQYKZMBDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,2,3-benzotriazol-2-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(1,2,3-benzotriazol-2-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]ethanone
• 别名: 6-[1-(2H-1,2,3-benzotriazol-2-ylacetyl)-4-piperidinyl]-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1249104
• LogD (pH = 7.4): 2.1249118
• Log P: 2.1249225
• 摩尔折射率: 107.2672 cm^3
• 极化性: 37.317234 Å^3
• 极化表面积: 97.03 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: 6
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.6
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3