N,N,4-trimethyl-6-[4-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)piperidin-1-yl]pyrimidin-2-amine

• ChemBase编号: 559934
• 分子式: C17H27N7O2
• 平均质量: 361.44198
• 单一同位素质量: 361.22262314
• SMILES: n1c(nc(cc1N1CCC(CC1)NCCOc1nonc1C)C)N(C)C
• Canonical SMILES: Cc1cc(nc(n1)N(C)C)N1CCC(CC1)NCCOc1nonc1C
• InChI: InChI=1S/C17H27N7O2/c1-12-11-15(20-17(19-12)23(3)4)24-8-5-14(6-9-24)18-7-10-25-16-13(2)21-26-22-16/h11,14,18H,5-10H2,1-4H3
• InChIKey: YLJUJZNDCZPIFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,4-trimethyl-6-[4-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)piperidin-1-yl]pyrimidin-2-amine
• IUPAC传统名: N,N,4-trimethyl-6-[4-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)piperidin-1-yl]pyrimidin-2-amine
• 别名: N,N,4-trimethyl-6-[4-({2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}amino)piperidin-1-yl]pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -3.6276767
• LogD (pH = 7.4): -1.1195186
• Log P: 1.2729176
• 摩尔折射率: 102.4147 cm^3
• 极化性: 37.151974 Å^3
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.62
• 极化表面积: 92.44 Å^2
• 可自由旋转的化学键: 7