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

• ChemBase编号: 598487
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: N1(C(=O)C(CN2CCOCC2)C)Cc2c(nc(nc2)CC(C)C)C1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)C(CN1CCOCC1)C)C
• InChI: InChI=1S/C18H28N4O2/c1-13(2)8-17-19-9-15-11-22(12-16(15)20-17)18(23)14(3)10-21-4-6-24-7-5-21/h9,13-14H,4-8,10-12H2,1-3H3
• InChIKey: WBOZMFHHWGBGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-[2-(2-methylpropyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-[2-(2-methylpropyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl]-3-(morpholin-4-yl)propan-1-one
• 别名: 2-isobutyl-6-(2-methyl-3-morpholin-4-ylpropanoyl)-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): -0.4150544
• LogD (pH = 7.4): 1.1495265
• Log P: 1.4188325
• 摩尔折射率: 93.7469 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: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.37
• LOG S: -1.94
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5