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

• ChemBase编号: 842628
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n12c(nc(cc1NCCc1[nH]c(=O)cc(n1)C)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCc1nc(C)cc(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-13-11-20(27)24-17(22-13)8-9-21-18-12-16(15-6-4-3-5-7-15)23-19-10-14(2)25-26(18)19/h3-7,10-12,21H,8-9H2,1-2H3,(H,22,24,27)
• InChIKey: GJCKCSONERFVDA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247043
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.010402
• LogD (pH = 7.4): 2.0053844
• Log P: 2.0108182
• 摩尔折射率: 115.8855 cm^3
• 极化性: 40.092346 Å^3
• 极化表面积: 83.68 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: 2
• Log P: 2.55
• LOG S: -4.01
• 极化表面积: 87.97 Å^2
• 可自由旋转的化学键: 5