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

• ChemBase编号: 615694
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)nccc1N(CC)C
• Canonical SMILES: CCN(c1ccnc(n1)N1Cc2c(C1)cnc(n2)CC(C)C)C
• InChI: InChI=1S/C17H24N6/c1-5-22(4)16-6-7-18-17(21-16)23-10-13-9-19-15(8-12(2)3)20-14(13)11-23/h6-7,9,12H,5,8,10-11H2,1-4H3
• InChIKey: NTESXGOGWFEUJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-methyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine
• IUPAC传统名: N-ethyl-N-methyl-2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine
• 别名: N-ethyl-2-(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): 2.5244796
• LogD (pH = 7.4): 3.5079343
• Log P: 3.6088006
• 摩尔折射率: 94.2978 cm^3
• 极化性: 34.378323 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: 3.04
• LOG S: -4.08
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5