6-[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 858695
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(nn(c(c1)C)CC)C(=O)N1CC(c2nc(nc(c2)O)C)CCC1
• Canonical SMILES: CCn1nc(cc1C)C(=O)N1CCCC(C1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C17H23N5O2/c1-4-22-11(2)8-15(20-22)17(24)21-7-5-6-13(10-21)14-9-16(23)19-12(3)18-14/h8-9,13H,4-7,10H2,1-3H3,(H,18,19,23)
• InChIKey: IGTVOMLRRYXBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-(1-ethyl-5-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• IUPAC传统名: 6-[1-(1-ethyl-5-methylpyrazole-3-carbonyl)piperidin-3-yl]-2-methylpyrimidin-4-ol
• 别名: 6-{1-[(1-ethyl-5-methyl-1H-pyrazol-3-yl)carbonyl]-3-piperidinyl}-2-methyl-4-pyrimidinol

理论计算性质

JChem

• Acid pKa: 11.997149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9513406
• LogD (pH = 7.4): 1.9513446
• Log P: 1.9513556
• 摩尔折射率: 103.1763 cm^3
• 极化性: 34.03504 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: -1.32
• LOG S: -1.78
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 3