N4,N4,N6-trimethyl-N6-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-4,6-diamine

• ChemBase编号: 481761
• 分子式: C14H22N6O
• 平均质量: 290.36408
• 单一同位素质量: 290.18550935
• SMILES: n1c(onc1CC(C)C)CN(c1cc(ncn1)N(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(c1ncnc(c1)N(C)C)C)C
• InChI: InChI=1S/C14H22N6O/c1-10(2)6-11-17-14(21-18-11)8-20(5)13-7-12(19(3)4)15-9-16-13/h7,9-10H,6,8H2,1-5H3
• InChIKey: NKHYWZSIRRRBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N4,N4,N6-trimethyl-N6-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-4,6-diamine
• IUPAC传统名: N4,N4,N6-trimethyl-N6-{[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-4,6-diamine
• 别名: N-[(3-isobutyl-1,2,4-oxadiazol-5-yl)methyl]-N,N',N'-trimethylpyrimidine-4,6-diamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.8630499
• LogD (pH = 7.4): 3.0948393
• Log P: 3.2188344
• 摩尔折射率: 85.1631 cm^3
• 极化性: 30.1938 Å^3
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -3.32
• 极化表面积: 71.18 Å^2
• 可自由旋转的化学键: 6