N,N-dimethyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine

• ChemBase编号: 586465
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)nccc1N(C)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nccc(n1)N(C)C)C
• InChI: InChI=1S/C16H22N6/c1-11(2)7-14-18-8-12-9-22(10-13(12)19-14)16-17-6-5-15(20-16)21(3)4/h5-6,8,11H,7,9-10H2,1-4H3
• InChIKey: YPLWPTJVWWWVLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine
• IUPAC传统名: N,N-dimethyl-2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine
• 别名: 2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N,N-dimethylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.1627834
• LogD (pH = 7.4): 3.1529636
• Log P: 3.2590165
• 摩尔折射率: 89.5492 cm^3
• 极化性: 32.538006 Å^3
• 极化表面积: 58.04 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: 0
• Log P: 2.51
• LOG S: -3.52
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4