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

• ChemBase编号: 384557
• 分子式: C14H15N5
• 平均质量: 253.3024
• 单一同位素质量: 253.13274551
• SMILES: c1(nc(nc2c1CNC2)c1ccncc1)NC1CC1
• Canonical SMILES: n1ccc(cc1)c1nc(NC2CC2)c2c(n1)CNC2
• InChI: InChI=1S/C14H15N5/c1-2-10(1)17-14-11-7-16-8-12(11)18-13(19-14)9-3-5-15-6-4-9/h3-6,10,16H,1-2,7-8H2,(H,17,18,19)
• InChIKey: ZLIYUGPKWVLASK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.887989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.91070884
• LogD (pH = 7.4): 0.7772394
• Log P: 1.2237902
• 摩尔折射率: 84.9754 cm^3
• 极化性: 28.325241 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 2
• Log P: -0.41
• LOG S: 0.31
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3