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

• ChemBase编号: 577445
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: c1(nc(on1)CCNc1cc(ncn1)C(C)C)c1ncccc1
• Canonical SMILES: CC(c1ncnc(c1)NCCc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C16H18N6O/c1-11(2)13-9-14(20-10-19-13)18-8-6-15-21-16(22-23-15)12-5-3-4-7-17-12/h3-5,7,9-11H,6,8H2,1-2H3,(H,18,19,20)
• InChIKey: KYTCJMDHQJDLGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5130062
• LogD (pH = 7.4): 2.9316957
• Log P: 2.940949
• 摩尔折射率: 99.1598 cm^3
• 极化性: 32.826847 Å^3
• 极化表面积: 89.62 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: 6
• 质子供体: 1
• Log P: 2.45
• LOG S: -3.56
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 6