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

• ChemBase编号: 459755
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(onc1CNc1nc(nc(c1)C)c1ccccc1)C(C)C
• Canonical SMILES: Cc1cc(NCc2noc(n2)C(C)C)nc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-11(2)17-21-15(22-23-17)10-18-14-9-12(3)19-16(20-14)13-7-5-4-6-8-13/h4-9,11H,10H2,1-3H3,(H,18,19,20)
• InChIKey: GLDVZPBYKBJVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-phenyl-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-2-phenylpyrimidin-4-amine
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-2-phenylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 16.73238
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3986404
• LogD (pH = 7.4): 4.168338
• Log P: 4.1970196
• 摩尔折射率: 101.6137 cm^3
• 极化性: 33.697193 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.1
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 5