5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-methyl-1H-imidazole

• ChemBase编号: 466549
• 分子式: C13H15N5O
• 平均质量: 257.2911
• 单一同位素质量: 257.12766013
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC)C2)c(nc[nH]1)C
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1[nH]cnc1C
• InChI: InChI=1S/C13H15N5O/c1-3-11-14-4-9-5-18(6-10(9)17-11)13(19)12-8(2)15-7-16-12/h4,7H,3,5-6H2,1-2H3,(H,15,16)
• InChIKey: FJLWFRCUGVXOJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-4-methyl-1H-imidazole
• IUPAC传统名: 4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-methyl-3H-imidazole
• 别名: 2-ethyl-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): -0.14899553
• LogD (pH = 7.4): -0.01650442
• Log P: -0.014355881
• 摩尔折射率: 70.9142 cm^3
• 极化性: 26.139719 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.89
• LOG S: -1.63
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2