4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine

• ChemBase编号: 585136
• 分子式: C16H20F3N5O
• 平均质量: 355.3581096
• 单一同位素质量: 355.16199495
• SMILES: c1(c2c(nc(n1)C1CCCC1)n(nc2)C)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2N1CCOC(C1)C(F)(F)F)C1CCCC1
• InChI: InChI=1S/C16H20F3N5O/c1-23-14-11(8-20-23)15(22-13(21-14)10-4-2-3-5-10)24-6-7-25-12(9-24)16(17,18)19/h8,10,12H,2-7,9H2,1H3
• InChIKey: YVLMITZWJRYQCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-{6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}-2-(trifluoromethyl)morpholine
• 别名: 6-cyclopentyl-1-methyl-4-[2-(trifluoromethyl)-4-morpholinyl]-1H-pyrazolo[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): 3.4463584
• LogD (pH = 7.4): 3.4464307
• Log P: 3.4464316
• 摩尔折射率: 98.0685 cm^3
• 极化性: 32.011612 Å^3
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.86
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 3