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

• ChemBase编号: 602346
• 分子式: C14H17N7O
• 平均质量: 299.33108
• 单一同位素质量: 299.1494582
• SMILES: c1(c(nn(c1)C)C)c1nc(N(Cc2nonc2C)C)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N(Cc1nonc1C)C)C
• InChI: InChI=1S/C14H17N7O/c1-9-11(7-21(4)17-9)12-5-6-15-14(16-12)20(3)8-13-10(2)18-22-19-13/h5-7H,8H2,1-4H3
• InChIKey: OICKURFSJCPHFE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.9550317
• 摩尔折射率: 94.4085 cm^3
• 极化性: 31.131748 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
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.953393
• LogD (pH = 7.4): 0.95501107

Provided by Chembridge

• Log P: 0.98
• LOG S: -2.22
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0