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

• ChemBase编号: 682805
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: n1c(onc1C(C)C)c1cnc(NCc2nc(on2)C(C)C)cc1
• Canonical SMILES: CC(c1onc(n1)CNc1ccc(cn1)c1onc(n1)C(C)C)C
• InChI: InChI=1S/C16H20N6O2/c1-9(2)14-20-16(24-22-14)11-5-6-12(17-7-11)18-8-13-19-15(10(3)4)23-21-13/h5-7,9-10H,8H2,1-4H3,(H,17,18)
• InChIKey: FAJKGVASCOKOHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.181412
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.8007646
• LogD (pH = 7.4): 3.9055498
• Log P: 3.9070728
• 摩尔折射率: 102.3334 cm^3
• 极化性: 33.43409 Å^3
• 极化表面积: 102.76 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: 7
• 质子供体: 1
• Log P: 1.95
• LOG S: -4.74
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 4