4-(pyridin-3-yl)-6-(3,4,5-trifluorobenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine

• ChemBase编号: 596086
• 分子式: C18H12F3N5O
• 平均质量: 371.3159896
• 单一同位素质量: 371.09939469
• SMILES: N1(C(=O)c2cc(c(c(c2)F)F)F)Cc2c(nc(nc2c2cnccc2)N)C1
• Canonical SMILES: Nc1nc2CN(Cc2c(n1)c1cccnc1)C(=O)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C18H12F3N5O/c19-12-4-10(5-13(20)15(12)21)17(27)26-7-11-14(8-26)24-18(22)25-16(11)9-2-1-3-23-6-9/h1-6H,7-8H2,(H2,22,24,25)
• InChIKey: CMDSYEVRSKUKPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(pyridin-3-yl)-6-(3,4,5-trifluorobenzoyl)-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• IUPAC传统名: 4-(pyridin-3-yl)-6-(3,4,5-trifluorobenzoyl)-5H,7H-pyrrolo[3,4-d]pyrimidin-2-amine
• 别名: 4-pyridin-3-yl-6-(3,4,5-trifluorobenzoyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.305672
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.977246
• LogD (pH = 7.4): 1.997997
• Log P: 1.9982693
• 摩尔折射率: 92.142 cm^3
• 极化性: 34.220383 Å^3
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.58
• LOG S: -2.4
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 2