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

• ChemBase编号: 444275
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: N1(c2cc(ncn2)NC(C)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1ncnc(c1)NC(C)C)C
• InChI: InChI=1S/C17H24N6/c1-11(2)5-15-18-7-13-8-23(9-14(13)22-15)17-6-16(19-10-20-17)21-12(3)4/h6-7,10-12H,5,8-9H2,1-4H3,(H,19,20,21)
• InChIKey: AUDZYUTYDLJLEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.966158
• LogD (pH = 7.4): 3.205309
• Log P: 3.3327203
• 摩尔折射率: 94.8493 cm^3
• 极化性: 34.374428 Å^3
• 极化表面积: 66.83 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: 1
• Log P: 2.96
• LOG S: -4.01
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5