4-(2-cyclopropylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 452739
• 分子式: C13H14F3N3O2
• 平均质量: 301.2643696
• 单一同位素质量: 301.10381136
• SMILES: N1(C(=O)c2cnc(nc2)C2CC2)CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cnc(nc1)C1CC1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O2/c14-13(15,16)10-7-19(3-4-21-10)12(20)9-5-17-11(18-6-9)8-1-2-8/h5-6,8,10H,1-4,7H2
• InChIKey: AOPGRCZIVSWMFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopropylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(2-cyclopropylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(2-cyclopropylpyrimidin-5-yl)carbonyl]-2-(trifluoromethyl)morpholine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2340888
• LogD (pH = 7.4): 1.2340955
• Log P: 1.2340956
• 摩尔折射率: 67.8125 cm^3
• 极化性: 24.806866 Å^3
• 极化表面积: 55.32 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: -0.36
• LOG S: -2.4
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3