1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 816918
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: N1(C(=O)CCc2cn(nc2)C)CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cc(O)nc(n1)C)CCc1cnn(c1)C
• InChI: InChI=1S/C17H23N5O2/c1-12-19-15(8-16(23)20-12)14-4-3-7-22(11-14)17(24)6-5-13-9-18-21(2)10-13/h8-10,14H,3-7,11H2,1-2H3,(H,19,20,23)
• InChIKey: RAUDSWHOHCRBBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: 2-methyl-6-{1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.99715
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5545459
• LogD (pH = 7.4): 1.5546483
• Log P: 1.5546604
• 摩尔折射率: 102.3024 cm^3
• 极化性: 34.311127 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: -0.6
• LOG S: -2.4
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 4