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

• ChemBase编号: 316948
• 分子式: C16H15N9O
• 平均质量: 349.35
• 单一同位素质量: 349.13995615
• SMILES: c1(ncnn1C)c1nc(ncc1)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: Cn1ncnc1c1ccnc(n1)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C16H15N9O/c1-25-15(20-10-21-25)12-4-7-18-16(22-12)19-8-5-13-23-14(24-26-13)11-3-2-6-17-9-11/h2-4,6-7,9-10H,5,8H2,1H3,(H,18,19,22)
• InChIKey: SZZXPNLQDPLWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-2-amine
• IUPAC传统名: 4-(2-methyl-1,2,4-triazol-3-yl)-N-{2-[3-(pyridin-3-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrimidin-2-amine
• 别名: 4-(1-methyl-1H-1,2,4-triazol-5-yl)-N-{2-[3-(3-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-2-pyrimidinamine

理论计算性质

JChem

• Acid pKa: 15.143342
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.2569994
• LogD (pH = 7.4): 1.2633406
• Log P: 1.263422
• 摩尔折射率: 128.1785 cm^3
• 极化性: 35.37208 Å^3
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.1
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 6