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

• ChemBase编号: 388640
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1c(onc1CNC(=O)c1cnc(N(C)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N(C)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C14H19N5O2/c1-9(2)14-17-11(18-21-14)8-16-13(20)10-5-6-12(15-7-10)19(3)4/h5-7,9H,8H2,1-4H3,(H,16,20)
• InChIKey: MGNQEEHDVITGPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.205311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8879536
• LogD (pH = 7.4): 1.9902837
• Log P: 1.9917663
• 摩尔折射率: 80.9998 cm^3
• 极化性: 29.130127 Å^3
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -3.96
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3