4-methyl-6-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyrimidin-2-amine

• ChemBase编号: 550877
• 分子式: C18H19F3N4O2
• 平均质量: 380.3642696
• 单一同位素质量: 380.14601053
• SMILES: N1(C(=O)c2nc(nc(c2)C)N)CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: Cc1nc(N)nc(c1)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N4O2/c1-11-7-15(24-17(22)23-11)16(26)25-5-6-27-14(10-25)9-12-3-2-4-13(8-12)18(19,20)21/h2-4,7-8,14H,5-6,9-10H2,1H3,(H2,22,23,24)
• InChIKey: GDHFSTVGCZSXIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyrimidin-2-amine
• IUPAC传统名: 4-methyl-6-(2-{[3-(trifluoromethyl)phenyl]methyl}morpholine-4-carbonyl)pyrimidin-2-amine
• 别名: 4-methyl-6-({2-[3-(trifluoromethyl)benzyl]-4-morpholinyl}carbonyl)-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 16.176952
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.446066
• LogD (pH = 7.4): 2.4470453
• Log P: 2.447058
• 摩尔折射率: 94.546 cm^3
• 极化性: 34.226257 Å^3
• 极化表面积: 81.34 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.39
• 极化表面积: 81.34 Å^2
• 可自由旋转的化学键: 3