1-[4-(propan-2-yl)piperazin-1-yl]-3-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}propan-1-one

• ChemBase编号: 730581
• 分子式: C17H26F3N5O
• 平均质量: 373.4164496
• 单一同位素质量: 373.20894514
• SMILES: N1(C(=O)CCNc2nc(ccn2)CCC(F)(F)F)CCN(CC1)C(C)C
• Canonical SMILES: O=C(N1CCN(CC1)C(C)C)CCNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H26F3N5O/c1-13(2)24-9-11-25(12-10-24)15(26)5-8-22-16-21-7-4-14(23-16)3-6-17(18,19)20/h4,7,13H,3,5-6,8-12H2,1-2H3,(H,21,22,23)
• InChIKey: UEHABJAPRABRAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(propan-2-yl)piperazin-1-yl]-3-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}propan-1-one
• IUPAC传统名: 1-(4-isopropylpiperazin-1-yl)-3-{[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}propan-1-one
• 别名: N-[3-(4-isopropylpiperazin-1-yl)-3-oxopropyl]-4-(3,3,3-trifluoropropyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 15.621114
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4697282
• LogD (pH = 7.4): 1.2241058
• Log P: 1.643844
• 摩尔折射率: 95.0819 cm^3
• 极化性: 34.846325 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.49
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7