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

• ChemBase编号: 691723
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: N1(c2cc(ncn2)C(C)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: CC(c1ncnc(c1)N1Cc2c(C1)nc(nc2)c1ccccc1)C
• InChI: InChI=1S/C19H19N5/c1-13(2)16-8-18(22-12-21-16)24-10-15-9-20-19(23-17(15)11-24)14-6-4-3-5-7-14/h3-9,12-13H,10-11H2,1-2H3
• InChIKey: UKPHUUBTDHFECV-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}-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-isopropyl-6-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine
• 别名: 6-(6-isopropylpyrimidin-4-yl)-2-phenyl-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): 3.9284441
• LogD (pH = 7.4): 4.2361956
• Log P: 4.242013
• 摩尔折射率: 105.9777 cm^3
• 极化性: 36.159763 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: 2.9
• LOG S: -3.99
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3