N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(trifluoromethyl)benzamide

• ChemBase编号: 632640
• 分子式: C17H17F3N4O2
• 平均质量: 366.3376896
• 单一同位素质量: 366.13036046
• SMILES: c1(N2CCOCC2)cc(ncn1)CNC(=O)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCc1ncnc(c1)N1CCOCC1
• InChI: InChI=1S/C17H17F3N4O2/c18-17(19,20)13-3-1-2-12(8-13)16(25)21-10-14-9-15(23-11-22-14)24-4-6-26-7-5-24/h1-3,8-9,11H,4-7,10H2,(H,21,25)
• InChIKey: MGJRFVSVDLLGON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[6-(morpholin-4-yl)pyrimidin-4-yl]methyl}-3-(trifluoromethyl)benzamide
• 别名: N-{[6-(4-morpholinyl)-4-pyrimidinyl]methyl}-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.392474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2668812
• LogD (pH = 7.4): 2.2915225
• Log P: 2.2918463
• 摩尔折射率: 90.5781 cm^3
• 极化性: 32.47074 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.4
• LOG S: -3.07
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4