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

• ChemBase编号: 419197
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: n12c(nc(cc1NCCNc1[nH]c(=O)cc(n1)C)CCC)ccn2
• Canonical SMILES: CCCc1cc(NCCNc2nc(C)cc(=O)[nH]2)n2c(n1)ccn2
• InChI: InChI=1S/C16H21N7O/c1-3-4-12-10-14(23-13(21-12)5-6-19-23)17-7-8-18-16-20-11(2)9-15(24)22-16/h5-6,9-10,17H,3-4,7-8H2,1-2H3,(H2,18,20,22,24)
• InChIKey: ASEDBURMRIQRIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.101966
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9900981
• LogD (pH = 7.4): 1.0062959
• Log P: 1.0142108
• 摩尔折射率: 103.8133 cm^3
• 极化性: 33.98714 Å^3
• 极化表面积: 95.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.46
• LOG S: -2.83
• 极化表面积: 100.0 Å^2
• 可自由旋转的化学键: 7