2-amino-6-(2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 508714
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cc2nc([nH]c(=O)c2)N)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C21H24N6O2/c1-13-4-2-3-5-16(13)17-12-23-26-20(17)14-6-8-27(9-7-14)19(29)11-15-10-18(28)25-21(22)24-15/h2-5,10,12,14H,6-9,11H2,1H3,(H,23,26)(H3,22,24,25,28)
• InChIKey: RFVHPUXILVNAIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.141197
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.9694508
• LogD (pH = 7.4): 0.9860142
• Log P: 0.9932748
• 摩尔折射率: 112.2235 cm^3
• 极化性: 42.684128 Å^3
• 极化表面积: 116.47 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: 3
• Log P: 2.15
• LOG S: -3.9
• 极化表面积: 120.76 Å^2
• 可自由旋转的化学键: 4