6-methyl-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-2-phenylpyrimidin-4-amine

• ChemBase编号: 447112
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(onc1CNc1nc(nc(c1)C)c1ccccc1)C1OCCC1
• Canonical SMILES: Cc1cc(NCc2noc(n2)C2CCCO2)nc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-12-10-15(21-17(20-12)13-6-3-2-4-7-13)19-11-16-22-18(25-23-16)14-8-5-9-24-14/h2-4,6-7,10,14H,5,8-9,11H2,1H3,(H,19,20,21)
• InChIKey: SXUZYNYRMOQRSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.732294
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5332246
• LogD (pH = 7.4): 3.3029218
• Log P: 3.3316035
• 摩尔折射率: 106.152 cm^3
• 极化性: 35.588516 Å^3
• 极化表面积: 85.96 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: 1.84
• LOG S: -3.23
• 极化表面积: 85.96 Å^2
• 可自由旋转的化学键: 5