1-[2-({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one

• ChemBase编号: 755784
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNc1c2c(nc(n1)CC)n(nc2)C
• Canonical SMILES: CCc1nc(NCCn2c(C)cc(nc2=O)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H21N7O/c1-5-13-20-14(12-9-18-22(4)15(12)21-13)17-6-7-23-11(3)8-10(2)19-16(23)24/h8-9H,5-7H2,1-4H3,(H,17,20,21)
• InChIKey: SRWONPKFMYWZRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-4,6-dimethyl-1,2-dihydropyrimidin-2-one
• IUPAC传统名: 1-[2-({6-ethyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)ethyl]-4,6-dimethylpyrimidin-2-one
• 别名: 1-{2-[(6-ethyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]ethyl}-4,6-dimethyl-2(1H)-pyrimidinone

理论计算性质

JChem

• Acid pKa: 18.605536
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3581591
• LogD (pH = 7.4): 1.3583543
• Log P: 1.3583568
• 摩尔折射率: 105.9667 cm^3
• 极化性: 34.408985 Å^3
• 极化表面积: 88.3 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: 5
• 质子供体: 1
• Log P: 0.2
• LOG S: -3.07
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5