4,6-dimethyl-5-({3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidin-2-amine

• ChemBase编号: 647823
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1c(noc1Cc1c(nc(nc1C)N)C)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)Cc1c(C)nc(nc1C)N
• InChI: InChI=1S/C15H23N7O/c1-10-12(11(2)18-15(16)17-10)8-14-19-13(20-23-14)9-22-6-4-21(3)5-7-22/h4-9H2,1-3H3,(H2,16,17,18)
• InChIKey: LQNBKYCEKKENCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-5-({3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidin-2-amine
• IUPAC传统名: 4,6-dimethyl-5-({3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidin-2-amine
• 别名: 4,6-dimethyl-5-({3-[(4-methylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl}methyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.893969
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9158618
• LogD (pH = 7.4): -0.13524356
• Log P: 0.31163633
• 摩尔折射率: 90.4339 cm^3
• 极化性: 33.068848 Å^3
• 极化表面积: 97.2 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: 7
• 质子供体: 1
• Log P: -0.32
• LOG S: -1.54
• 极化表面积: 97.2 Å^2
• 可自由旋转的化学键: 4