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

• ChemBase编号: 734250
• 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(nc1)C)CC(=O)N1CCC(c2c(c3cc(ccc3)C)cn[nH]2)CC1
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C22H25N5O2/c1-14-4-3-5-17(10-14)19-13-24-26-21(19)16-6-8-27(9-7-16)20(28)11-18-12-23-15(2)25-22(18)29/h3-5,10,12-13,16H,6-9,11H2,1-2H3,(H,24,26)(H,23,25,29)
• InChIKey: NFLVBVGFHVPCDW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-methyl-5-(2-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)-3H-pyrimidin-4-one
• 别名: 2-methyl-5-(2-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)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): 1.2290889
• LogD (pH = 7.4): 1.22369
• Log P: 1.2292703
• 摩尔折射率: 112.1937 cm^3
• 极化性: 43.390263 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: 2.37
• LOG S: -4.08
• 极化表面积: 94.74 Å^2
• 可自由旋转的化学键: 4