6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N,N-dimethylpyrimidin-4-amine

• ChemBase编号: 777076
• 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)C(C)(C)C)C1
• Canonical SMILES: CN(c1ncnc(c1)N1Cc2c(C1)cnc(n2)C(C)(C)C)C
• InChI: InChI=1S/C16H22N6/c1-16(2,3)15-17-7-11-8-22(9-12(11)20-15)14-6-13(21(4)5)18-10-19-14/h6-7,10H,8-9H2,1-5H3
• InChIKey: QDDQZYONPSOZSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N,N-dimethylpyrimidin-4-amine
• IUPAC传统名: 6-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N,N-dimethylpyrimidin-4-amine
• 别名: 6-(2-tert-butyl-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): 2.3039365
• LogD (pH = 7.4): 3.5054753
• Log P: 3.616639
• 摩尔折射率: 89.8426 cm^3
• 极化性: 32.533096 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.43
• LOG S: -2.6
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 3