1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-ethylpiperidin-1-yl)ethan-1-one

• ChemBase编号: 711095
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(=O)CN2C(CC)CCCC2)Cc2c(nc(nc2)C(C)(C)C)C1
• Canonical SMILES: CCC1CCCCN1CC(=O)N1Cc2c(C1)cnc(n2)C(C)(C)C
• InChI: InChI=1S/C19H30N4O/c1-5-15-8-6-7-9-22(15)13-17(24)23-11-14-10-20-18(19(2,3)4)21-16(14)12-23/h10,15H,5-9,11-13H2,1-4H3
• InChIKey: URGQBRWSZYJJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-tert-butyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-ethylpiperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-{2-tert-butyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(2-ethylpiperidin-1-yl)ethanone
• 别名: 2-tert-butyl-6-[(2-ethylpiperidin-1-yl)acetyl]-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): 0.5149222
• LogD (pH = 7.4): 2.3000152
• Log P: 3.081404
• 摩尔折射率: 96.4092 cm^3
• 极化性: 37.35397 Å^3
• 极化表面积: 49.33 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: 2.45
• LOG S: -3.7
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4