2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine

• ChemBase编号: 849518
• 分子式: C9H11F3N4O
• 平均质量: 248.2050496
• 单一同位素质量: 248.08849565
• SMILES: c1(nc(ccn1)N)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: Nc1ccnc(n1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C9H11F3N4O/c10-9(11,12)6-5-16(3-4-17-6)8-14-2-1-7(13)15-8/h1-2,6H,3-5H2,(H2,13,14,15)
• InChIKey: WLSUVWKRLXUCGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• IUPAC传统名: 2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine
• 别名: 2-[2-(trifluoromethyl)morpholin-4-yl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15453465
• LogD (pH = 7.4): 1.2276707
• Log P: 1.3984598
• 摩尔折射率: 56.3056 cm^3
• 极化性: 19.55972 Å^3
• 极化表面积: 64.27 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: 3
• 质子供体: 1
• Log P: 1.72
• LOG S: -2.48
• 极化表面积: 64.27 Å^2
• 可自由旋转的化学键: 2