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

• ChemBase编号: 570781
• 分子式: C15H20N6
• 平均质量: 284.3595
• 单一同位素质量: 284.17494467
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)cc(nc1N)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cc(C)nc(n1)N)C
• InChI: InChI=1S/C15H20N6/c1-9(2)4-13-17-6-11-7-21(8-12(11)19-13)14-5-10(3)18-15(16)20-14/h5-6,9H,4,7-8H2,1-3H3,(H2,16,18,20)
• InChIKey: IEAYHKFFVABOPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.28
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 1
• LogD (pH = 5.5): 0.68024397
• LogD (pH = 7.4): 1.8408618
• Log P: 2.4766273
• 摩尔折射率: 84.4125 cm^3
• 极化性: 30.621897 Å^3
• 极化表面积: 80.82 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 17.006552
• 质子受体: 6