4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

• ChemBase编号: 539101
• 分子式: C17H24N8
• 平均质量: 340.42606
• 单一同位素质量: 340.21239281
• SMILES: n1c(N2Cc3c(nc(nc3)CC)C2)cc(nc1N)N1CCN(CC1)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)c1nc(N)nc(c1)N1CCN(CC1)C
• InChI: InChI=1S/C17H24N8/c1-3-14-19-9-12-10-25(11-13(12)20-14)16-8-15(21-17(18)22-16)24-6-4-23(2)5-7-24/h8-9H,3-7,10-11H2,1-2H3,(H2,18,21,22)
• InChIKey: RUEZJXQMNMJAJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• IUPAC传统名: 4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
• 别名: 4-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.010595
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -0.6102364
• LogD (pH = 7.4): 1.8605084
• Log P: 2.2038505
• 摩尔折射率: 101.4636 cm^3
• 极化性: 36.322937 Å^3
• 极化表面积: 87.3 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: 5
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.26
• 极化表面积: 87.3 Å^2
• 可自由旋转的化学键: 3