2,5-dimethyl-3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-phenyl-1H-pyrrole

• ChemBase编号: 402175
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c1(c(n(c(c1)C)c1ccccc1)C)C(=O)N1Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1cc(n(c1C)c1ccccc1)C)C
• InChI: InChI=1S/C23H26N4O/c1-15(2)10-22-24-12-18-13-26(14-21(18)25-22)23(28)20-11-16(3)27(17(20)4)19-8-6-5-7-9-19/h5-9,11-12,15H,10,13-14H2,1-4H3
• InChIKey: LXFHLZNESIKFOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-phenyl-1H-pyrrole
• IUPAC传统名: 2,5-dimethyl-3-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1-phenylpyrrole
• 别名: 6-[(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)carbonyl]-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.0472956
• LogD (pH = 7.4): 4.0473614
• Log P: 4.0473623
• 摩尔折射率: 122.6918 cm^3
• 极化性: 42.722168 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 2.75
• LOG S: -4.28
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4