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

• ChemBase编号: 513099
• 分子式: C18H17N7O
• 平均质量: 347.37388
• 单一同位素质量: 347.1494582
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCc1nc(no1)c1ccccc1
• Canonical SMILES: Cn1cc(c(n1)C)c1ccnc(n1)NCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H17N7O/c1-12-14(11-25(2)23-12)15-8-9-19-18(21-15)20-10-16-22-17(24-26-16)13-6-4-3-5-7-13/h3-9,11H,10H2,1-2H3,(H,19,20,21)
• InChIKey: XHDAQLDWEKWSGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.935074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8366666
• LogD (pH = 7.4): 2.838741
• Log P: 2.838769
• 摩尔折射率: 121.088 cm^3
• 极化性: 37.7849 Å^3
• 极化表面积: 94.55 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: 1
• Log P: 1.78
• LOG S: -3.26
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 5