4-amino-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]pyrimidine-5-carbonitrile

• ChemBase编号: 412124
• 分子式: C15H17N7
• 平均质量: 295.34238
• 单一同位素质量: 295.15454358
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)ncc(c1N)C#N
• Canonical SMILES: N#Cc1cnc(nc1N)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C15H17N7/c1-9(2)3-13-18-6-11-7-22(8-12(11)20-13)15-19-5-10(4-16)14(17)21-15/h5-6,9H,3,7-8H2,1-2H3,(H2,17,19,21)
• InChIKey: ICYOTKBPRQFPGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.578896
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.1267748
• LogD (pH = 7.4): 2.129478
• Log P: 2.1295125
• 摩尔折射率: 85.5426 cm^3
• 极化性: 30.70776 Å^3
• 极化表面积: 104.61 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: 2.75
• LOG S: -3.97
• 极化表面积: 104.61 Å^2
• 可自由旋转的化学键: 3