2-(1-methyl-3-oxopiperazin-2-yl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}acetamide

• ChemBase编号: 432066
• 分子式: C14H18F3N5O2
• 平均质量: 345.3202296
• 单一同位素质量: 345.1412595
• SMILES: C(c1nc(nc(c1)C)CNC(=O)CC1C(=O)NCCN1C)(F)(F)F
• Canonical SMILES: O=C(CC1N(C)CCNC1=O)NCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C14H18F3N5O2/c1-8-5-10(14(15,16)17)21-11(20-8)7-19-12(23)6-9-13(24)18-3-4-22(9)2/h5,9H,3-4,6-7H2,1-2H3,(H,18,24)(H,19,23)
• InChIKey: BLTSHGTUIUPTSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-methyl-3-oxopiperazin-2-yl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}acetamide
• IUPAC传统名: 2-(1-methyl-3-oxopiperazin-2-yl)-N-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]methyl}acetamide
• 别名: 2-(1-methyl-3-oxo-2-piperazinyl)-N-{[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.460454
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9477525
• LogD (pH = 7.4): -0.0066276733
• Log P: 0.038924582
• 摩尔折射率: 79.0516 cm^3
• 极化性: 29.570757 Å^3
• 极化表面积: 87.22 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: 5
• 质子供体: 2
• Log P: -1.01
• LOG S: -2.17
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 5