4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-(propan-2-yl)pyrimidine

• ChemBase编号: 660475
• 分子式: C17H23N5
• 平均质量: 297.39802
• 单一同位素质量: 297.19534576
• SMILES: N1(c2c(C(C)C)cncn2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CC(c1cncnc1N1Cc2c(C1)nc(nc2)C(C)(C)C)C
• InChI: InChI=1S/C17H23N5/c1-11(2)13-7-18-10-20-15(13)22-8-12-6-19-16(17(3,4)5)21-14(12)9-22/h6-7,10-11H,8-9H2,1-5H3
• InChIKey: ADXGKSAVPMOPTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-5-isopropylpyrimidine
• 别名: 2-tert-butyl-6-(5-isopropylpyrimidin-4-yl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.908065
• LogD (pH = 7.4): 4.014283
• Log P: 4.0158362
• 摩尔折射率: 89.2913 cm^3
• 极化性: 33.1602 Å^3
• 极化表面积: 54.8 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: 0
• Log P: 1.76
• LOG S: -2.87
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3