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

• ChemBase编号: 626369
• 分子式: C16H22N6
• 平均质量: 298.38608
• 单一同位素质量: 298.19059473
• SMILES: N1(c2cc(ncn2)N(C)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1ncnc(c1)N(C)C)C
• InChI: InChI=1S/C16H22N6/c1-11(2)5-14-17-7-12-8-22(9-13(12)20-14)16-6-15(21(3)4)18-10-19-16/h6-7,10-11H,5,8-9H2,1-4H3
• InChIKey: ZCYJZPACNWGQSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.76
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.9054995
• LogD (pH = 7.4): 3.1070693
• Log P: 3.218233
• 摩尔折射率: 89.9167 cm^3
• 极化性: 32.53376 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
• 质子受体: 6