N,N-dimethyl-5-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 466306
• 分子式: C17H22F3N7
• 平均质量: 381.3986896
• 单一同位素质量: 381.1888784
• SMILES: c1(nc(C(F)(F)F)cc(n1)C)N1CCN(Cc2cnc(nc2)N(C)C)CC1
• Canonical SMILES: Cc1nc(nc(c1)C(F)(F)F)N1CCN(CC1)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C17H22F3N7/c1-12-8-14(17(18,19)20)24-16(23-12)27-6-4-26(5-7-27)11-13-9-21-15(22-10-13)25(2)3/h8-10H,4-7,11H2,1-3H3
• InChIKey: KNQRUFCDJXLOTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-5-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: N,N-dimethyl-5-({4-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl}methyl)pyrimidin-2-amine
• 别名: N,N-dimethyl-5-({4-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]-1-piperazinyl}methyl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7294253
• LogD (pH = 7.4): 2.62653
• Log P: 2.6665466
• 摩尔折射率: 98.9917 cm^3
• 极化性: 35.20337 Å^3
• 极化表面积: 61.28 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: 0
• Log P: 2.78
• LOG S: -3.35
• 极化表面积: 61.28 Å^2
• 可自由旋转的化学键: 5