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

• ChemBase编号: 566474
• 分子式: C17H24N6
• 平均质量: 312.41266
• 单一同位素质量: 312.2062448
• SMILES: c1(N2Cc3c(nc(nc3)CC(C)C)C2)nc(NC(C)C)ccn1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1nccc(n1)NC(C)C)C
• InChI: InChI=1S/C17H24N6/c1-11(2)7-16-19-8-13-9-23(10-14(13)21-16)17-18-6-5-15(22-17)20-12(3)4/h5-6,8,11-12H,7,9-10H2,1-4H3,(H,18,20,22)
• InChIKey: GNVYMOFRWJDVSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[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-2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidin-4-amine
• 别名: 2-(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): 2.2586615
• LogD (pH = 7.4): 3.2586098
• Log P: 3.3735037
• 摩尔折射率: 94.4818 cm^3
• 极化性: 34.37869 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: 3.35
• LOG S: -4.34
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5