N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 778803
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)N(CCc1nc(on1)C1CC1)C
• Canonical SMILES: CN(c1nc(nc2c1CNC2)c1ccncc1)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C19H21N7O/c1-26(9-6-16-23-19(27-25-16)13-2-3-13)18-14-10-21-11-15(14)22-17(24-18)12-4-7-20-8-5-12/h4-5,7-8,13,21H,2-3,6,9-11H2,1H3
• InChIKey: QTBXTUGFIKEYMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: N-[2-(5-cyclopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N-methyl-2-(4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.44018513
• LogD (pH = 7.4): 2.1264293
• Log P: 2.5693853
• 摩尔折射率: 113.2777 cm^3
• 极化性: 38.400993 Å^3
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.52
• LOG S: -1.71
• 极化表面积: 92.86 Å^2
• 可自由旋转的化学键: 6