1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one

• ChemBase编号: 715423
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: N1(C(=O)CCc2n(ncc2)C)CC(c2cc(ncn2)O)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncnc(c1)O)CCc1ccnn1C
• InChI: InChI=1S/C16H21N5O2/c1-20-13(6-7-19-20)4-5-16(23)21-8-2-3-12(10-21)14-9-15(22)18-11-17-14/h6-7,9,11-12H,2-5,8,10H2,1H3,(H,17,18,22)
• InChIKey: LOJGTRLAJIKYRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(6-hydroxypyrimidin-4-yl)piperidin-1-yl]-3-(2-methylpyrazol-3-yl)propan-1-one
• 别名: 6-{1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]piperidin-3-yl}pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8121656
• LogD (pH = 7.4): 0.8122657
• Log P: 0.8122877
• 摩尔折射率: 97.7095 cm^3
• 极化性: 32.551224 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.88
• LOG S: -2.06
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4