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

• ChemBase编号: 653246
• 分子式: C17H23F3N4O
• 平均质量: 356.3859296
• 单一同位素质量: 356.18239604
• SMILES: N1(C(=O)C2CC2)CC(CNc2nc(ccn2)CCC(F)(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNc1nccc(n1)CCC(F)(F)F)C1CC1
• InChI: InChI=1S/C17H23F3N4O/c18-17(19,20)7-5-14-6-8-21-16(23-14)22-10-12-2-1-9-24(11-12)15(25)13-3-4-13/h6,8,12-13H,1-5,7,9-11H2,(H,21,22,23)
• InChIKey: RLGJDYJWJKSMOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.824786
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1878145
• LogD (pH = 7.4): 2.2033875
• Log P: 2.20359
• 摩尔折射率: 89.3055 cm^3
• 极化性: 32.61917 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: 1.85
• LOG S: -3.38
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 6