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

• ChemBase编号: 727709
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1)N
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1)Cc1cc(=O)[nH]c(n1)N
• InChI: InChI=1S/C20H22N6O2/c21-20-23-15(10-17(27)24-20)11-18(28)26-8-6-14(7-9-26)19-16(12-22-25-19)13-4-2-1-3-5-13/h1-5,10,12,14H,6-9,11H2,(H,22,25)(H3,21,23,24,27)
• InChIKey: STBSHXYWTZOTBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-{2-oxo-2-[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]ethyl}-3H-pyrimidin-4-one
• 别名: 2-amino-6-{2-oxo-2-[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}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): 0.4560306
• LogD (pH = 7.4): 0.4725928
• Log P: 0.47985345
• 摩尔折射率: 107.1823 cm^3
• 极化性: 40.92074 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: 1.69
• LOG S: -3.4
• 极化表面积: 120.76 Å^2
• 可自由旋转的化学键: 4