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

• ChemBase编号: 825224
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(onc1CNC(=O)c1cnc(N(Cc2ncccc2)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1ccccn1)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H22N6O2/c1-13(2)19-23-16(24-27-19)11-22-18(26)14-7-8-17(21-10-14)25(3)12-15-6-4-5-9-20-15/h4-10,13H,11-12H2,1-3H3,(H,22,26)
• InChIKey: OIMYDNZWVPMFES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.18812
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.540405
• LogD (pH = 7.4): 2.6415353
• Log P: 2.6429508
• 摩尔折射率: 102.9333 cm^3
• 极化性: 37.79789 Å^3
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.61
• LOG S: -5.14
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6