2,6-dimethyl-5-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one

• ChemBase编号: 542085
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)Cc1c(C)nc([nH]c1=O)C
• InChI: InChI=1S/C22H25N5O2/c1-14-18(22(29)25-15(2)24-14)11-20(28)27-10-6-9-17(13-27)21-19(12-23-26-21)16-7-4-3-5-8-16/h3-5,7-8,12,17H,6,9-11,13H2,1-2H3,(H,23,26)(H,24,25,29)
• InChIKey: GTNQRJOIIYHWOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-5-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2,6-dimethyl-5-{2-oxo-2-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2,6-dimethyl-5-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.2171755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.95931995
• LogD (pH = 7.4): 0.9536648
• Log P: 0.9594783
• 摩尔折射率: 112.8728 cm^3
• 极化性: 43.46818 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.2
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4