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

• ChemBase编号: 319705
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: n1c(onc1CNC(=O)c1cnc(N(C2CCCCC2)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N(C1CCCCC1)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)19-22-16(23-26-19)12-21-18(25)14-9-10-17(20-11-14)24(3)15-7-5-4-6-8-15/h9-11,13,15H,4-8,12H2,1-3H3,(H,21,25)
• InChIKey: UPZYUUPIBLLGMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.19365
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.5979908
• LogD (pH = 7.4): 3.6869998
• Log P: 3.6882677
• 摩尔折射率: 102.014 cm^3
• 极化性: 37.57857 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: 3.37
• LOG S: -5.6
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5