{7-methyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]quinolin-3-yl}methanol

• ChemBase编号: 835930
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: N1(c2nc3c(cc2CO)ccc(c3)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: OCc1cc2ccc(cc2nc1N1Cc2c(C1)cnc(n2)CC(C)C)C
• InChI: InChI=1S/C21H24N4O/c1-13(2)6-20-22-9-17-10-25(11-19(17)23-20)21-16(12-26)8-15-5-4-14(3)7-18(15)24-21/h4-5,7-9,13,26H,6,10-12H2,1-3H3
• InChIKey: KVBIELSXFMIMHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {7-methyl-2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]quinolin-3-yl}methanol
• IUPAC传统名: {7-methyl-2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]quinolin-3-yl}methanol
• 别名: [2-(2-isobutyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-7-methylquinolin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 14.67418
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8993452
• LogD (pH = 7.4): 4.2881427
• Log P: 4.2963724
• 摩尔折射率: 104.2887 cm^3
• 极化性: 40.35552 Å^3
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.92
• LOG S: -2.53
• 极化表面积: 62.14 Å^2
• 可自由旋转的化学键: 4