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

• ChemBase编号: 688091
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: N1(c2cc(ncn2)N(CC)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CCN(c1ncnc(c1)N1Cc2c(C1)cnc(n2)CC(C)C)C
• InChI: InChI=1S/C17H24N6/c1-5-22(4)16-7-17(20-11-19-16)23-9-13-8-18-15(6-12(2)3)21-14(13)10-23/h7-8,11-12H,5-6,9-10H2,1-4H3
• InChIKey: ZCUPAUWRTJWPQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine
• 别名: N-ethyl-6-(2-isobutyl-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): 2.277718
• LogD (pH = 7.4): 3.4629905
• Log P: 3.5680172
• 摩尔折射率: 94.6653 cm^3
• 极化性: 34.37406 Å^3
• 极化表面积: 58.04 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: 4
• 质子供体: 0
• Log P: 2.15
• LOG S: -3.31
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5