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

• ChemBase编号: 623315
• 分子式: C14H15N5O
• 平均质量: 269.3018
• 单一同位素质量: 269.12766013
• SMILES: N1(C(=O)c2ncc(nc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ncc(nc1)C
• InChI: InChI=1S/C14H15N5O/c1-3-13-17-5-10-7-19(8-12(10)18-13)14(20)11-6-15-9(2)4-16-11/h4-6H,3,7-8H2,1-2H3
• InChIKey: BHRWRVSBTSNXGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-methylpyrazine
• IUPAC传统名: 2-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-5-methylpyrazine
• 别名: 2-ethyl-6-[(5-methylpyrazin-2-yl)carbonyl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.21530393
• LogD (pH = 7.4): 0.21538389
• Log P: 0.21538492
• 摩尔折射率: 73.3961 cm^3
• 极化性: 27.527048 Å^3
• 极化表面积: 71.87 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: 5
• 质子供体: 0
• Log P: -1.02
• LOG S: -1.6
• 极化表面积: 71.87 Å^2
• 可自由旋转的化学键: 2