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

• ChemBase编号: 386346
• 分子式: C15H23N7O
• 平均质量: 317.38942
• 单一同位素质量: 317.19640839
• SMILES: n1c(c2c(nc(nc2)N(C)C)C)onc1CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1noc(n1)c1cnc(nc1C)N(C)C
• InChI: InChI=1S/C15H23N7O/c1-11-12(9-16-15(17-11)20(2)3)14-18-13(19-23-14)10-22-7-5-21(4)6-8-22/h9H,5-8,10H2,1-4H3
• InChIKey: HXPXKLBRDBKLGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.010976
• LogD (pH = 7.4): 0.6862974
• Log P: 1.1312479
• 摩尔折射率: 101.5096 cm^3
• 极化性: 33.90137 Å^3
• 极化表面积: 74.42 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: 1.46
• LOG S: -1.75
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 4