N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-(pyridin-4-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 656437
• 分子式: C19H23N7
• 平均质量: 349.43282
• 单一同位素质量: 349.20149377
• SMILES: n1c(c2c(nc1c1ccncc1)CNC2)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNc1nc(nc2c1CNC2)c1ccncc1)C
• InChI: InChI=1S/C19H23N7/c1-13(2)11-26-12-22-7-15(26)8-23-19-16-9-21-10-17(16)24-18(25-19)14-3-5-20-6-4-14/h3-7,12-13,21H,8-11H2,1-2H3,(H,23,24,25)
• InChIKey: HBZRGNGTIQZATN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.040663
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0404271
• LogD (pH = 7.4): 1.18128
• Log P: 1.6631659
• 摩尔折射率: 113.85 cm^3
• 极化性: 39.0618 Å^3
• 极化表面积: 80.55 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: 5
• 质子供体: 2
• Log P: -0.26
• LOG S: -1.83
• 极化表面积: 80.55 Å^2
• 可自由旋转的化学键: 6