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

• ChemBase编号: 629602
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1CC(c2c(cn[nH]2)c2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C21H23N5O2/c1-14-22-11-17(21(28)24-14)10-19(27)26-9-5-8-16(13-26)20-18(12-23-25-20)15-6-3-2-4-7-15/h2-4,6-7,11-12,16H,5,8-10,13H2,1H3,(H,23,25)(H,22,24,28)
• InChIKey: BFJFKVWYUOOAKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-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-methyl-5-{2-oxo-2-[3-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2-methyl-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: 9.235143
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.75723165
• LogD (pH = 7.4): 0.7518255
• Log P: 0.75740564
• 摩尔折射率: 107.0537 cm^3
• 极化性: 41.62568 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: 1.92
• LOG S: -3.59
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4