(1-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}cyclopentyl)methanol

• ChemBase编号: 625518
• 分子式: C11H14F3N3O
• 平均质量: 261.2435696
• 单一同位素质量: 261.10889674
• SMILES: n1c(C(F)(F)F)nccc1NC1(CO)CCCC1
• Canonical SMILES: OCC1(CCCC1)Nc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C11H14F3N3O/c12-11(13,14)9-15-6-3-8(16-9)17-10(7-18)4-1-2-5-10/h3,6,18H,1-2,4-5,7H2,(H,15,16,17)
• InChIKey: SNDDYEDMZBKYQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}cyclopentyl)methanol
• IUPAC传统名: (1-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}cyclopentyl)methanol
• 别名: (1-{[2-(trifluoromethyl)pyrimidin-4-yl]amino}cyclopentyl)methanol

理论计算性质

JChem

• Acid pKa: 14.760335
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1918447
• LogD (pH = 7.4): 2.1918929
• Log P: 2.1918936
• 摩尔折射率: 61.4593 cm^3
• 极化性: 21.891073 Å^3
• 极化表面积: 58.04 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: 3
• 质子供体: 2
• Log P: 0.42
• LOG S: -2.22
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4