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

• ChemBase编号: 754962
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: c1(c(nn(c1C)C)C)c1nc(N(Cc2nc(no2)c2ncccc2)C)ncc1
• Canonical SMILES: CN(c1nccc(n1)c1c(C)nn(c1C)C)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H20N8O/c1-12-17(13(2)27(4)24-12)14-8-10-21-19(22-14)26(3)11-16-23-18(25-28-16)15-7-5-6-9-20-15/h5-10H,11H2,1-4H3
• InChIKey: NXBYXUQJKMTKBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(trimethyl-1H-pyrazol-4-yl)pyrimidin-2-amine
• IUPAC传统名: N-methyl-N-{[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-4-(trimethylpyrazol-4-yl)pyrimidin-2-amine
• 别名: N-methyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-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: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.7919436
• LogD (pH = 7.4): 2.7944
• Log P: 2.7944314
• 摩尔折射率: 127.9436 cm^3
• 极化性: 40.505016 Å^3
• 极化表面积: 98.65 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: 7
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.77
• 极化表面积: 98.65 Å^2
• 可自由旋转的化学键: 5