N,N-dimethyl-2-phenyl-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}acetamide

• ChemBase编号: 727939
• 分子式: C17H19F3N4O
• 平均质量: 352.3541696
• 单一同位素质量: 352.15109591
• SMILES: C(=O)(C(Nc1nc(ccn1)CCC(F)(F)F)c1ccccc1)N(C)C
• Canonical SMILES: O=C(C(c1ccccc1)Nc1nccc(n1)CCC(F)(F)F)N(C)C
• InChI: InChI=1S/C17H19F3N4O/c1-24(2)15(25)14(12-6-4-3-5-7-12)23-16-21-11-9-13(22-16)8-10-17(18,19)20/h3-7,9,11,14H,8,10H2,1-2H3,(H,21,22,23)
• InChIKey: RBELTHIKEOTQEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-phenyl-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}acetamide
• IUPAC传统名: N,N-dimethyl-2-phenyl-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}acetamide
• 别名: N,N-dimethyl-2-phenyl-2-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}acetamide

理论计算性质

JChem

• Acid pKa: 10.81047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7118871
• LogD (pH = 7.4): 2.7224376
• Log P: 2.722758
• 摩尔折射率: 89.5229 cm^3
• 极化性: 32.556686 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.77
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6