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

• ChemBase编号: 628290
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: N1(C(=O)c2cc3nc([nH]c3cc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc2c(c1)nc([nH]2)C
• InChI: InChI=1S/C17H17N5O/c1-3-16-18-7-12-8-22(9-15(12)21-16)17(23)11-4-5-13-14(6-11)20-10(2)19-13/h4-7H,3,8-9H2,1-2H3,(H,19,20)
• InChIKey: VEVVGBHOGPDHDC-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}-2-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 5-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-2-methyl-1H-1,3-benzodiazole
• 别名: 2-ethyl-6-[(2-methyl-1H-benzimidazol-5-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 12.198364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3495618
• LogD (pH = 7.4): 1.6244807
• Log P: 1.6295656
• 摩尔折射率: 86.8416 cm^3
• 极化性: 33.596615 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: -0.56
• LOG S: -2.27
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 2