N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

• ChemBase编号: 563646
• 分子式: C15H19N7O
• 平均质量: 313.35766
• 单一同位素质量: 313.16510826
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2nonc2C)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)Cc1nonc1C
• InChI: InChI=1S/C15H19N7O/c1-9-13(20-23-19-9)8-21(4)15-16-7-6-12(17-15)14-10(2)18-22(5)11(14)3/h6-7H,8H2,1-5H3
• InChIKey: OQWPIWUSCJBURQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.152026
• LogD (pH = 7.4): 1.1545607
• Log P: 1.154593
• 摩尔折射率: 99.5582 cm^3
• 极化性: 32.89043 Å^3
• 极化表面积: 85.76 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: 6
• 质子供体: 0
• Log P: 0.95
• LOG S: -2.3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4