2-ethyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine

• ChemBase编号: 681731
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: N1(C(=O)c2cc(ncc2)CC)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CCc1nccc(c1)C(=O)N1Cc2c(C1)cnc(n2)CC(C)C
• InChI: InChI=1S/C18H22N4O/c1-4-15-8-13(5-6-19-15)18(23)22-10-14-9-20-17(7-12(2)3)21-16(14)11-22/h5-6,8-9,12H,4,7,10-11H2,1-3H3
• InChIKey: FEOUROJXFRTIPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine
• IUPAC传统名: 2-ethyl-4-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl]pyridine
• 别名: 6-(2-ethylisonicotinoyl)-2-isobutyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.429421
• LogD (pH = 7.4): 2.4390545
• Log P: 2.439179
• 摩尔折射率: 89.7015 cm^3
• 极化性: 33.90955 Å^3
• 极化表面积: 58.98 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: 4
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.06
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 4