4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase编号: 450966
• 分子式: C14H16F3N3O2
• 平均质量: 315.2909496
• 单一同位素质量: 315.11946143
• SMILES: C(=O)(c1c(nc(nc1)C1CC1)C)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: O=C(c1cnc(nc1C)C1CC1)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C14H16F3N3O2/c1-8-10(6-18-12(19-8)9-2-3-9)13(21)20-4-5-22-11(7-20)14(15,16)17/h6,9,11H,2-5,7H2,1H3
• InChIKey: VQIVTPUBKGJCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC传统名: 4-(2-cyclopropyl-4-methylpyrimidine-5-carbonyl)-2-(trifluoromethyl)morpholine
• 别名: 4-[(2-cyclopropyl-4-methylpyrimidin-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): 1.4347292
• LogD (pH = 7.4): 1.4348222
• Log P: 1.4348234
• 摩尔折射率: 72.404 cm^3
• 极化性: 26.534317 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: 0.1
• LOG S: -2.9
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 3