2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

• ChemBase编号: 572398
• 分子式: C13H19F3N4
• 平均质量: 288.3119696
• 单一同位素质量: 288.15618129
• SMILES: c1(N2C[C@H](NC[C@@H]2C)C)nc(ccn1)CCC(F)(F)F
• Canonical SMILES: C[C@H]1NC[C@@H](N(C1)c1nccc(n1)CCC(F)(F)F)C
• InChI: InChI=1S/C13H19F3N4/c1-9-8-20(10(2)7-18-9)12-17-6-4-11(19-12)3-5-13(14,15)16/h4,6,9-10,18H,3,5,7-8H2,1-2H3/t9-,10+/m1/s1
• InChIKey: QDYGGKDESCHAPL-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• IUPAC传统名: 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine
• 别名: 2-[(2S,5R)-2,5-dimethylpiperazin-1-yl]-4-(3,3,3-trifluoropropyl)pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4204685
• LogD (pH = 7.4): 1.0765076
• Log P: 2.6004233
• 摩尔折射率: 71.2926 cm^3
• 极化性: 26.257143 Å^3
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.44
• 极化表面积: 41.05 Å^2
• 可自由旋转的化学键: 3