4-methyl-6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(pyridin-3-yl)pyrimidine

• ChemBase编号: 331388
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: n1c(N2CCN(Cc3nc(on3)C)CC2)cc(nc1c1cnccc1)C
• Canonical SMILES: Cc1cc(nc(n1)c1cccnc1)N1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H21N7O/c1-13-10-17(22-18(20-13)15-4-3-5-19-11-15)25-8-6-24(7-9-25)12-16-21-14(2)26-23-16/h3-5,10-11H,6-9,12H2,1-2H3
• InChIKey: JGLIQMDEKBKLNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(pyridin-3-yl)pyrimidine
• IUPAC传统名: 4-methyl-6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-(pyridin-3-yl)pyrimidine
• 别名: 4-methyl-6-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl}-2-pyridin-3-ylpyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.6674994
• LogD (pH = 7.4): 2.238638
• Log P: 2.250754
• 摩尔折射率: 110.5403 cm^3
• 极化性: 37.29465 Å^3
• 极化表面积: 84.07 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: 0
• Log P: 0.45
• LOG S: -1.14
• 极化表面积: 84.07 Å^2
• 可自由旋转的化学键: 4