6-{[4-(propan-2-yl)phenyl]methyl}-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 517450
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: c12c(nc(nc1CN(C2)Cc1ccc(cc1)C(C)C)N)c1cnccc1
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1cccnc1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C21H23N5/c1-14(2)16-7-5-15(6-8-16)11-26-12-18-19(13-26)24-21(22)25-20(18)17-4-3-9-23-10-17/h3-10,14H,11-13H2,1-2H3,(H2,22,24,25)
• InChIKey: XIEAVSAZGMLXCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(propan-2-yl)phenyl]methyl}-4-(pyridin-3-yl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 6-[(4-isopropylphenyl)methyl]-4-(pyridin-3-yl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 6-(4-isopropylbenzyl)-4-pyridin-3-yl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.30741
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.587896
• LogD (pH = 7.4): 3.425474
• Log P: 3.458577
• 摩尔折射率: 105.3545 cm^3
• 极化性: 41.146378 Å^3
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.27
• LOG S: -3.5
• 极化表面积: 67.93 Å^2
• 可自由旋转的化学键: 4