N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 676296
• 分子式: C15H19F3N4O
• 平均质量: 328.3327696
• 单一同位素质量: 328.15109591
• SMILES: N1(C(=O)C2CC2)CC(CNc2nc(C(F)(F)F)ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNc1ccnc(n1)C(F)(F)F)C1CC1
• InChI: InChI=1S/C15H19F3N4O/c16-15(17,18)14-19-6-5-12(21-14)20-8-10-2-1-7-22(9-10)13(23)11-3-4-11/h5-6,10-11H,1-4,7-9H2,(H,19,20,21)
• InChIKey: CUMDWIFHMPGBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-[(1-cyclopropanecarbonylpiperidin-3-yl)methyl]-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-{[1-(cyclopropylcarbonyl)piperidin-3-yl]methyl}-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 19.80361
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3384008
• LogD (pH = 7.4): 2.338458
• Log P: 2.3384588
• 摩尔折射率: 80.7049 cm^3
• 极化性: 29.057554 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: 0.58
• LOG S: -3.12
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5