N-{1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase编号: 316957
• 分子式: C16H19F3N6
• 平均质量: 352.3574696
• 单一同位素质量: 352.1623293
• SMILES: c1(N2CCC(Nc3ncccn3)CC2)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: FC(CCc1ccnc(n1)N1CCC(CC1)Nc1ncccn1)(F)F
• InChI: InChI=1S/C16H19F3N6/c17-16(18,19)6-2-12-3-9-22-15(24-12)25-10-4-13(5-11-25)23-14-20-7-1-8-21-14/h1,3,7-9,13H,2,4-6,10-11H2,(H,20,21,23)
• InChIKey: PTJJDEJGZOBAFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.167869
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3276622
• LogD (pH = 7.4): 2.3409665
• Log P: 2.341138
• 摩尔折射率: 90.0247 cm^3
• 极化性: 31.875074 Å^3
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.98
• 极化表面积: 66.83 Å^2
• 可自由旋转的化学键: 5