1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 669218
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: Oc1ncnc(c1)C1CCCN(C1)C(=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H23N5O2/c1-11-12(2)20-22(13(11)3)9-17(24)21-6-4-5-14(8-21)15-7-16(23)19-10-18-15/h7,10,14H,4-6,8-9H2,1-3H3,(H,18,19,23)
• InChIKey: YMOXTHCBLFWIMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 6-{1-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2859626
• LogD (pH = 7.4): 1.2881644
• Log P: 1.2882133
• 摩尔折射率: 102.6364 cm^3
• 极化性: 34.234528 Å^3
• 极化表面积: 84.14 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: 5
• 质子供体: 1
• Log P: 0.42
• LOG S: -1.96
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3