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

• ChemBase编号: 572960
• 分子式: C16H21N7O
• 平均质量: 327.38424
• 单一同位素质量: 327.18075833
• SMILES: c12c(c(nc(n1)CCC)NCCc1[nH]c(=O)cc(n1)C)cnn2C
• Canonical SMILES: CCCc1nc(NCCc2nc(C)cc(=O)[nH]2)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H21N7O/c1-4-5-12-21-15(11-9-18-23(3)16(11)22-12)17-7-6-13-19-10(2)8-14(24)20-13/h8-9H,4-7H2,1-3H3,(H,17,21,22)(H,19,20,24)
• InChIKey: SGJNUJXRGSJUIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.247042
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4469131
• LogD (pH = 7.4): 1.4415938
• Log P: 1.4471978
• 摩尔折射率: 105.5747 cm^3
• 极化性: 34.408955 Å^3
• 极化表面积: 97.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.42
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6