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

• ChemBase编号: 710712
• 分子式: C17H26N6O
• 平均质量: 330.42794
• 单一同位素质量: 330.21680948
• SMILES: n1c(noc1CC(C)C)CN(c1cc(ncn1)C1CCNCC1)C
• Canonical SMILES: CC(Cc1onc(n1)CN(c1ncnc(c1)C1CCNCC1)C)C
• InChI: InChI=1S/C17H26N6O/c1-12(2)8-17-21-15(22-24-17)10-23(3)16-9-14(19-11-20-16)13-4-6-18-7-5-13/h9,11-13,18H,4-8,10H2,1-3H3
• InChIKey: KYHNSRWNHWQRMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.73672503
• LogD (pH = 7.4): 0.11777855
• Log P: 2.6070125
• 摩尔折射率: 95.4441 cm^3
• 极化性: 35.28543 Å^3
• 极化表面积: 79.97 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: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -1.81
• 极化表面积: 79.97 Å^2
• 可自由旋转的化学键: 6