2-amino-6-(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one

• ChemBase编号: 776866
• 分子式: C16H20N8O
• 平均质量: 340.383
• 单一同位素质量: 340.1760073
• SMILES: n12c(cc(nc1ccn2)CC)N1CCN(c2nc([nH]c(=O)c2)N)CC1
• Canonical SMILES: CCc1cc(N2CCN(CC2)c2cc(=O)[nH]c(n2)N)n2c(n1)ccn2
• InChI: InChI=1S/C16H20N8O/c1-2-11-9-15(24-12(19-11)3-4-18-24)23-7-5-22(6-8-23)13-10-14(25)21-16(17)20-13/h3-4,9-10H,2,5-8H2,1H3,(H3,17,20,21,25)
• InChIKey: UGZOGFMULPNWDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-3,4-dihydropyrimidin-4-one
• IUPAC传统名: 2-amino-6-(4-{5-ethylpyrazolo[1,5-a]pyrimidin-7-yl}piperazin-1-yl)-3H-pyrimidin-4-one
• 别名: 2-amino-6-[4-(5-ethylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-yl]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.053518
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.8113994
• LogD (pH = 7.4): 0.858798
• Log P: 0.8681298
• 摩尔折射率: 113.8897 cm^3
• 极化性: 34.42033 Å^3
• 极化表面积: 104.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.27
• LOG S: -3.22
• 极化表面积: 108.44 Å^2
• 可自由旋转的化学键: 3