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

• ChemBase编号: 537810
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: N1(c2c(C(C)C)cncn2)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CC(c1cncnc1N1Cc2c(C1)nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C19H19N5/c1-13(2)16-9-20-12-22-19(16)24-10-15-8-21-18(23-17(15)11-24)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3
• InChIKey: PFYFAQYREYTNLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -3.99
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 2.9

JChem

• 摩尔折射率: 106.3756 cm^3
• 极化性: 36.1614 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
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.975878
• LogD (pH = 7.4): 4.0820775
• Log P: 4.0836306