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

• ChemBase编号: 329834
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: N1(C(=O)C(c2ccc(cc2)F)N(C)C)Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N1Cc2c(C1)cnc(n2)c1ccccc1)N(C)C
• InChI: InChI=1S/C22H21FN4O/c1-26(2)20(15-8-10-18(23)11-9-15)22(28)27-13-17-12-24-21(25-19(17)14-27)16-6-4-3-5-7-16/h3-12,20H,13-14H2,1-2H3
• InChIKey: BKDTUKDBYDMLAK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9300282
• LogD (pH = 7.4): 3.3344448
• Log P: 3.4977052
• 摩尔折射率: 116.983 cm^3
• 极化性: 41.100697 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: 3.44
• LOG S: -4.88
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 4