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

• ChemBase编号: 732920
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2nc(on2)C(C)C)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C17H23N7O/c1-10(2)16-20-14(22-25-16)9-23(5)17-18-8-7-13(19-17)15-11(3)21-24(6)12(15)4/h7-8,10H,9H2,1-6H3
• InChIKey: MJSVVAGBVZXCIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-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): 2.9808729
• LogD (pH = 7.4): 2.9833457
• Log P: 2.9833772
• 摩尔折射率: 108.8872 cm^3
• 极化性: 36.561897 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: 1.26
• LOG S: -2.77
• 极化表面积: 85.76 Å^2
• 可自由旋转的化学键: 5