6-(propan-2-yl)-N4-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-2,4-diamine

• ChemBase编号: 401592
• 分子式: C14H16N8O
• 平均质量: 312.32984
• 单一同位素质量: 312.14470717
• SMILES: c1(nc(on1)CNc1nc(nc(c1)C(C)C)N)c1ncccn1
• Canonical SMILES: Nc1nc(NCc2onc(n2)c2ncccn2)cc(n1)C(C)C
• InChI: InChI=1S/C14H16N8O/c1-8(2)9-6-10(20-14(15)19-9)18-7-11-21-13(22-23-11)12-16-4-3-5-17-12/h3-6,8H,7H2,1-2H3,(H3,15,18,19,20)
• InChIKey: VWDBCEMNGYKASE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(propan-2-yl)-N4-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-2,4-diamine
• IUPAC传统名: 6-isopropyl-N4-{[3-(pyrimidin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}pyrimidine-2,4-diamine
• 别名: 6-isopropyl-N~4~-[(3-pyrimidin-2-yl-1,2,4-oxadiazol-5-yl)methyl]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 16.542421
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.5123263
• LogD (pH = 7.4): 1.7615447
• Log P: 2.256123
• 摩尔折射率: 108.5749 cm^3
• 极化性: 30.71991 Å^3
• 极化表面积: 128.53 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: 2
• Log P: 1.55
• LOG S: -2.63
• 极化表面积: 128.53 Å^2
• 可自由旋转的化学键: 5