1-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

• ChemBase编号: 339959
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c12c(N3Cc4c(nc(nc4)CC(C)C)C3)nc(nc1n(nc2)C)CCC
• Canonical SMILES: CCCc1nc(N2Cc3c(C2)cnc(n3)CC(C)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C19H25N7/c1-5-6-16-23-18-14(9-21-25(18)4)19(24-16)26-10-13-8-20-17(7-12(2)3)22-15(13)11-26/h8-9,12H,5-7,10-11H2,1-4H3
• InChIKey: NWOPCRALFYCOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-propyl-1H-pyrazolo[3,4-d]pyrimidine
• IUPAC传统名: 1-methyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-propylpyrazolo[3,4-d]pyrimidine
• 别名: 4-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7700105
• LogD (pH = 7.4): 3.8496675
• Log P: 3.8507843
• 摩尔折射率: 114.2106 cm^3
• 极化性: 38.5769 Å^3
• 极化表面积: 72.62 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: 0
• Log P: 0.92
• LOG S: -2.55
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5