6-[methyl(propan-2-yl)amino]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide

• ChemBase编号: 346641
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: n1c(onc1CNC(=O)c1cnc(N(C(C)C)C)cc1)C(C)C
• Canonical SMILES: CN(c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C)C(C)C
• InChI: InChI=1S/C16H23N5O2/c1-10(2)16-19-13(20-23-16)9-18-15(22)12-6-7-14(17-8-12)21(5)11(3)4/h6-8,10-11H,9H2,1-5H3,(H,18,22)
• InChIKey: DJULTIKZXWEXAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[methyl(propan-2-yl)amino]-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[isopropyl(methyl)amino]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[isopropyl(methyl)amino]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.1947
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.660735
• LogD (pH = 7.4): 2.7507608
• Log P: 2.752045
• 摩尔折射率: 90.1672 cm^3
• 极化性: 32.793903 Å^3
• 极化表面积: 84.15 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: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -4.62
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 4