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

• ChemBase编号: 784248
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCn1c(=O)nc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNc1cc(C)nc2n1nc(c2C)C
• InChI: InChI=1S/C17H22N6O/c1-10-8-12(3)22(17(24)20-10)7-6-18-15-9-11(2)19-16-13(4)14(5)21-23(15)16/h8-9,18H,6-7H2,1-5H3
• InChIKey: HHSNWWIMOBITIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8547677
• LogD (pH = 7.4): 0.85509187
• Log P: 0.855096
• 摩尔折射率: 105.747 cm^3
• 极化性: 34.519207 Å^3
• 极化表面积: 74.89 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: 1
• Log P: 1.42
• LOG S: -2.79
• 极化表面积: 77.11 Å^2
• 可自由旋转的化学键: 4