6-[1-(1,3-dimethyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-2-methylpyrimidin-4-ol

• ChemBase编号: 388520
• 分子式: C16H21N5O2
• 平均质量: 315.37024
• 单一同位素质量: 315.16952494
• SMILES: c1(C(=O)N2CCC(c3nc(nc(c3)O)C)CC2)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1CCC(CC1)c1cc(O)nc(n1)C)C
• InChI: InChI=1S/C16H21N5O2/c1-10-13(9-20(3)19-10)16(23)21-6-4-12(5-7-21)14-8-15(22)18-11(2)17-14/h8-9,12H,4-7H2,1-3H3,(H,17,18,22)
• InChIKey: FITVSCBMXKEUQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.000986
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1125653
• LogD (pH = 7.4): 1.112709
• Log P: 1.1127216
• 摩尔折射率: 98.3955 cm^3
• 极化性: 32.197063 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.25
• LOG S: -1.74
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 2