5-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

• ChemBase编号: 775931
• 分子式: C18H26N6
• 平均质量: 326.43924
• 单一同位素质量: 326.22189486
• SMILES: c1(c(c(ncn1)C)C)N1CCN(Cc2cnc(N(C)C)cc2)CC1
• Canonical SMILES: CN(c1ccc(cn1)CN1CCN(CC1)c1ncnc(c1C)C)C
• InChI: InChI=1S/C18H26N6/c1-14-15(2)20-13-21-18(14)24-9-7-23(8-10-24)12-16-5-6-17(19-11-16)22(3)4/h5-6,11,13H,7-10,12H2,1-4H3
• InChIKey: CWLSKCJONRICQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine
• 别名: 5-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.64336777
• LogD (pH = 7.4): 2.297048
• Log P: 2.45345
• 摩尔折射率: 100.345 cm^3
• 极化性: 36.72289 Å^3
• 极化表面积: 48.39 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: 4
• 质子供体: 0
• Log P: 1.67
• LOG S: -2.0
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 4