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

• ChemBase编号: 614443
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(cn(nc1)c1ccccc1)c1nc(N(Cc2nonc2C)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1cnn(c1)c1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C18H17N7O/c1-13-17(23-26-22-13)12-24(2)18-19-9-8-16(21-18)14-10-20-25(11-14)15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
• InChIKey: SOBXTUWWIWOOGH-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-(1-phenyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(1-phenylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-4-(1-phenyl-1H-pyrazol-4-yl)-2-pyrimidinamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.48022
• LogD (pH = 7.4): 2.4816024
• Log P: 2.48162
• 摩尔折射率: 99.2753 cm^3
• 极化性: 37.860348 Å^3
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.95
• LOG S: -4.26
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5