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

• ChemBase编号: 702907
• 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)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)Cn1nc2c(n1)cccc2
• InChI: InChI=1S/C18H20N6O2/c1-12-19-16(9-17(25)20-12)13-5-4-8-23(10-13)18(26)11-24-21-14-6-2-3-7-15(14)22-24/h2-3,6-7,9,13H,4-5,8,10-11H2,1H3,(H,19,20,25)
• InChIKey: BHNHFFWRFVWLRS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2708507
• LogD (pH = 7.4): 2.2708514
• Log P: 2.270862
• 摩尔折射率: 107.1132 cm^3
• 极化性: 37.317112 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: 0.99
• LOG S: -2.62
• 极化表面积: 97.03 Å^2
• 可自由旋转的化学键: 3