{4-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}methanol

• ChemBase编号: 701419
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)c2ccc(cc2)CO)Cc2c(C1C)nc(nc2c1cc(ccc1)C)N
• Canonical SMILES: OCc1ccc(cc1)C(=O)N1Cc2c(C1C)nc(nc2c1cccc(c1)C)N
• InChI: InChI=1S/C22H22N4O2/c1-13-4-3-5-17(10-13)20-18-11-26(14(2)19(18)24-22(23)25-20)21(28)16-8-6-15(12-27)7-9-16/h3-10,14,27H,11-12H2,1-2H3,(H2,23,24,25)
• InChIKey: XZRLLINUTBBKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[2-amino-7-methyl-4-(3-methylphenyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}methanol
• IUPAC传统名: {4-[2-amino-7-methyl-4-(3-methylphenyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]phenyl}methanol
• 别名: (4-{[2-amino-7-methyl-4-(3-methylphenyl)-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl]carbonyl}phenyl)methanol

理论计算性质

JChem

• Acid pKa: 14.875097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 3.1014073
• LogD (pH = 7.4): 3.102656
• Log P: 3.1026719
• 摩尔折射率: 110.0007 cm^3
• 极化性: 42.066364 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 1.06
• LOG S: -2.83
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 3