N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 714247
• 分子式: C17H17F3N4O
• 平均质量: 350.3382896
• 单一同位素质量: 350.13544584
• SMILES: C(c1nc(ncc1)NCc1ccc(C(=O)N2CCCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)CNc1nccc(n1)C(F)(F)F)N1CCCC1
• InChI: InChI=1S/C17H17F3N4O/c18-17(19,20)14-7-8-21-16(23-14)22-11-12-3-5-13(6-4-12)15(25)24-9-1-2-10-24/h3-8H,1-2,9-11H2,(H,21,22,23)
• InChIKey: VTZTVSLNDXPQSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-{[4-(pyrrolidine-1-carbonyl)phenyl]methyl}-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[4-(pyrrolidin-1-ylcarbonyl)benzyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 14.310612
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.892557
• LogD (pH = 7.4): 2.8932526
• Log P: 2.8932614
• 摩尔折射率: 89.4892 cm^3
• 极化性: 31.715483 Å^3
• 极化表面积: 58.12 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: 3
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.81
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5