4-methyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-imidazole

• ChemBase编号: 319270
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)c(nc[nH]1)C
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1[nH]cnc1C)C
• InChI: InChI=1S/C15H19N5O/c1-9(2)4-13-16-5-11-6-20(7-12(11)19-13)15(21)14-10(3)17-8-18-14/h5,8-9H,4,6-7H2,1-3H3,(H,17,18)
• InChIKey: GCKJYMFNDAXXPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-imidazole
• IUPAC传统名: 4-methyl-5-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]-1H-imidazole
• 别名: 2-isobutyl-6-[(4-methyl-1H-imidazol-5-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 10.905986
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5791866
• LogD (pH = 7.4): 0.71166575
• Log P: 0.71381414
• 摩尔折射率: 80.0638 cm^3
• 极化性: 29.808275 Å^3
• 极化表面积: 74.77 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: 1
• Log P: -0.01
• LOG S: -2.58
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3