(2S)-2-(methylamino)-1-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propan-1-one

• ChemBase编号: 846997
• 分子式: C16H24F3N5O
• 平均质量: 359.3898696
• 单一同位素质量: 359.19329507
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(C(=O)[C@@H](NC)C)CC1
• Canonical SMILES: CN[C@H](C(=O)N1CCN(CC1)c1nc(cc(n1)C(F)(F)F)C(C)C)C
• InChI: InChI=1S/C16H24F3N5O/c1-10(2)12-9-13(16(17,18)19)22-15(21-12)24-7-5-23(6-8-24)14(25)11(3)20-4/h9-11,20H,5-8H2,1-4H3/t11-/m0/s1
• InChIKey: KJFKBWWTWOCCLN-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(methylamino)-1-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propan-1-one
• IUPAC传统名: (2S)-1-{4-[4-isopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}-2-(methylamino)propan-1-one
• 别名: ((1S)-2-{4-[4-isopropyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-1-methyl-2-oxoethyl)methylamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3931444
• LogD (pH = 7.4): 1.1079643
• Log P: 2.6263852
• 摩尔折射率: 89.441 cm^3
• 极化性: 33.018963 Å^3
• 极化表面积: 61.36 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.97
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 5