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

• ChemBase编号: 424704
• 分子式: C15H22F3N5O
• 平均质量: 345.3632896
• 单一同位素质量: 345.17764501
• SMILES: c1(nc(C(F)(F)F)cc(n1)C(C)C)N1CCN(C(=O)CCN)CC1
• Canonical SMILES: NCCC(=O)N1CCN(CC1)c1nc(cc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C15H22F3N5O/c1-10(2)11-9-12(15(16,17)18)21-14(20-11)23-7-5-22(6-8-23)13(24)3-4-19/h9-10H,3-8,19H2,1-2H3
• InChIKey: BIAQBEWKGQAGAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-{4-[4-(propan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propan-1-one
• IUPAC传统名: 3-amino-1-{4-[4-isopropyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}propan-1-one
• 别名: (3-{4-[4-isopropyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}-3-oxopropyl)amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0731089
• LogD (pH = 7.4): 0.15072535
• Log P: 1.8620533
• 摩尔折射率: 84.8719 cm^3
• 极化性: 31.205732 Å^3
• 极化表面积: 75.35 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: 2.1
• LOG S: -3.51
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 5