1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-(morpholin-4-yl)butan-1-one

• ChemBase编号: 819369
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(Cc2c(nc(nc2)CC(C)C)C1)C(=O)CCCN1CCOCC1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)CCCN1CCOCC1)C
• InChI: InChI=1S/C18H28N4O2/c1-14(2)10-17-19-11-15-12-22(13-16(15)20-17)18(23)4-3-5-21-6-8-24-9-7-21/h11,14H,3-10,12-13H2,1-2H3
• InChIKey: AVHIWBYWVBCCJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-(morpholin-4-yl)butan-1-one
• IUPAC传统名: 1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-4-(morpholin-4-yl)butan-1-one
• 别名: 2-isobutyl-6-(4-morpholin-4-ylbutanoyl)-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): -0.5436865
• LogD (pH = 7.4): 0.9455022
• Log P: 1.1564707
• 摩尔折射率: 93.9274 cm^3
• 极化性: 36.211887 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.23
• LOG S: -3.13
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6