2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(piperidine-1-carbonyl)pyrazine

• ChemBase编号: 425420
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(c2nc(C(=O)N3CCCCC3)cnc2)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)c1cncc(n1)C(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H26N6O/c1-14(2)8-18-22-9-15-12-26(13-17(15)23-18)19-11-21-10-16(24-19)20(27)25-6-4-3-5-7-25/h9-11,14H,3-8,12-13H2,1-2H3
• InChIKey: IYIHXZHAPSKUJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(piperidine-1-carbonyl)pyrazine
• IUPAC传统名: 2-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-6-(piperidine-1-carbonyl)pyrazine
• 别名: 2-isobutyl-6-[6-(piperidin-1-ylcarbonyl)pyrazin-2-yl]-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3668509
• LogD (pH = 7.4): 2.366918
• Log P: 2.366919
• 摩尔折射率: 104.8383 cm^3
• 极化性: 39.048576 Å^3
• 极化表面积: 75.11 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: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -2.82
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 4