(2R)-2,5-diamino-1-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}pentan-1-one

• ChemBase编号: 392426
• 分子式: C17H27F3N6O
• 平均质量: 388.4310896
• 单一同位素质量: 388.21984417
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(C(=O)[C@H](N)CCCN)CC1
• Canonical SMILES: NCCC[C@H](C(=O)N1CCN(CC1)c1nc(cc(n1)C(F)(F)F)C(C)C)N
• InChI: InChI=1S/C17H27F3N6O/c1-11(2)13-10-14(17(18,19)20)24-16(23-13)26-8-6-25(7-9-26)15(27)12(22)4-3-5-21/h10-12H,3-9,21-22H2,1-2H3/t12-/m1/s1
• InChIKey: UUCMZHGVGAPQFJ-GFCCVEGCSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2,5-diamino-1-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}pentan-1-one
• IUPAC传统名: (2R)-2,5-diamino-1-{4-[4-isopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}pentan-1-one
• 别名: (4R)-5-{4-[4-isopropyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-5-oxo-1,4-pentanediamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.073741
• LogD (pH = 7.4): -1.8347466
• Log P: 1.6173354
• 摩尔折射率: 97.3776 cm^3
• 极化性: 36.36199 Å^3
• 极化表面积: 101.37 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: 5
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.74
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 7