2-(dimethylamino)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-fluorophenyl)ethan-1-one

• ChemBase编号: 791471
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: N1(C(=O)C(c2ccc(cc2)F)N(C)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)C(c1ccc(cc1)F)N(C)C
• InChI: InChI=1S/C18H21FN4O/c1-4-16-20-9-13-10-23(11-15(13)21-16)18(24)17(22(2)3)12-5-7-14(19)8-6-12/h5-9,17H,4,10-11H2,1-3H3
• InChIKey: NEOSGXDCJSDLRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-fluorophenyl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-2-(4-fluorophenyl)ethanone
• 别名: 2-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-1-(4-fluorophenyl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.73559636
• LogD (pH = 7.4): 2.1400743
• Log P: 2.3033354
• 摩尔折射率: 90.8232 cm^3
• 极化性: 34.44762 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: 1.61
• LOG S: -2.97
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4