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

• ChemBase编号: 630428
• 分子式: C20H21N5
• 平均质量: 331.41424
• 单一同位素质量: 331.1796957
• SMILES: N1(c2nc(nc(c2)C(C)C)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C20H21N5/c1-13(2)17-9-19(23-14(3)22-17)25-11-16-10-21-20(24-18(16)12-25)15-7-5-4-6-8-15/h4-10,13H,11-12H2,1-3H3
• InChIKey: MPSSGGQMRDAKEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-6-(propan-2-yl)pyrimidine
• IUPAC传统名: 4-isopropyl-2-methyl-6-{2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}pyrimidine
• 别名: 6-(6-isopropyl-2-methylpyrimidin-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): 3.7467191
• LogD (pH = 7.4): 4.780528
• Log P: 4.84221
• 摩尔折射率: 110.6021 cm^3
• 极化性: 37.92642 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: 3.18
• LOG S: -4.33
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 3