N-ethyl-6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-methylpyrimidin-4-amine

• ChemBase编号: 762303
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: N1(c2cc(ncn2)N(CC)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1ncnc(c1)N(CC)C
• InChI: InChI=1S/C15H20N6/c1-4-13-16-7-11-8-21(9-12(11)19-13)15-6-14(17-10-18-15)20(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3
• InChIKey: TWOAXTHHKJRUNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-6-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-methylpyrimidin-4-amine
• IUPAC传统名: N-ethyl-6-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-N-methylpyrimidin-4-amine
• 别名: N-ethyl-6-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-N-methylpyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.549536
• LogD (pH = 7.4): 2.7348204
• Log P: 2.839847
• 摩尔折射率: 85.5157 cm^3
• 极化性: 30.694178 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: 1.27
• LOG S: -2.36
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4