5-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 662148
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: n12c(nc(cc1NCCc1c(=O)[nH]c(=O)[nH]c1)c1ccccc1)ccn2
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1CCNc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C18H16N6O2/c25-17-13(11-20-18(26)23-17)6-8-19-16-10-14(12-4-2-1-3-5-12)22-15-7-9-21-24(15)16/h1-5,7,9-11,19H,6,8H2,(H2,20,23,25,26)
• InChIKey: VPKFCYOMGVYTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 5-[2-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3-dihydropyrimidine-2,4-dione
• 别名: 5-{2-[(5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethyl}-2,4(1H,3H)-pyrimidinedione

理论计算性质

JChem

• Acid pKa: 10.012746
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.3147914
• LogD (pH = 7.4): 1.3137976
• Log P: 1.314844
• 摩尔折射率: 106.5797 cm^3
• 极化性: 36.969093 Å^3
• 极化表面积: 100.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.03
• LOG S: -3.47
• 极化表面积: 107.94 Å^2
• 可自由旋转的化学键: 5