2-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine

• ChemBase编号: 491724
• 分子式: C16H17F3N4
• 平均质量: 322.3281896
• 单一同位素质量: 322.14053122
• SMILES: c1(nc(nc2c1CNC2)C)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: Cc1nc(NCCc2ccccc2C(F)(F)F)c2c(n1)CNC2
• InChI: InChI=1S/C16H17F3N4/c1-10-22-14-9-20-8-12(14)15(23-10)21-7-6-11-4-2-3-5-13(11)16(17,18)19/h2-5,20H,6-9H2,1H3,(H,21,22,23)
• InChIKey: JSUXPARCTRGGSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• IUPAC传统名: 2-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-amine
• 别名: 2-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 18.835245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1420352
• LogD (pH = 7.4): 2.7440093
• Log P: 3.056898
• 摩尔折射率: 84.4757 cm^3
• 极化性: 30.155165 Å^3
• 极化表面积: 49.84 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: 3
• 质子供体: 2
• Log P: 2.28
• LOG S: -2.49
• 极化表面积: 49.84 Å^2
• 可自由旋转的化学键: 5