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

• ChemBase编号: 400642
• 分子式: C14H15N7O
• 平均质量: 297.3152
• 单一同位素质量: 297.13380814
• SMILES: n1c(onc1c1ccncc1)C(Nc1nc(nc(c1)C)N)C
• Canonical SMILES: Cc1cc(nc(n1)N)NC(c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C14H15N7O/c1-8-7-11(19-14(15)17-8)18-9(2)13-20-12(21-22-13)10-3-5-16-6-4-10/h3-7,9H,1-2H3,(H3,15,17,18,19)
• InChIKey: ZWDPQTKPTXLJKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.184576
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.23160174
• LogD (pH = 7.4): 0.86535525
• Log P: 1.5883656
• 摩尔折射率: 94.7713 cm^3
• 极化性: 30.371967 Å^3
• 极化表面积: 115.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.97
• LOG S: -2.84
• 极化表面积: 115.64 Å^2
• 可自由旋转的化学键: 4