4-methyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylpyrimidine

• ChemBase编号: 595216
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1c(N2Cc3c(nc(nc3)CC(C)C)C2)cc(nc1c1ccccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C21H23N5/c1-14(2)9-19-22-11-17-12-26(13-18(17)24-19)20-10-15(3)23-21(25-20)16-7-5-4-6-8-16/h4-8,10-11,14H,9,12-13H2,1-3H3
• InChIKey: IAHCEMQXOUIOEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylpyrimidine
• IUPAC传统名: 4-methyl-6-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-2-phenylpyrimidine
• 别名: 2-isobutyl-6-(6-methyl-2-phenylpyrimidin-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): 4.3470287
• LogD (pH = 7.4): 5.0127325
• Log P: 5.033718
• 摩尔折射率: 115.1772 cm^3
• 极化性: 39.770535 Å^3
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.91
• LOG S: -4.2
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 4