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

• ChemBase编号: 574060
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: n1c(onc1CNC(=O)c1cnc(N(Cc2ncccc2C)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)N(Cc1ncccc1C)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C20H24N6O2/c1-13(2)20-24-17(25-28-20)11-23-19(27)15-7-8-18(22-10-15)26(4)12-16-14(3)6-5-9-21-16/h5-10,13H,11-12H2,1-4H3,(H,23,27)
• InChIKey: VUAITFAKMWKCLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.188099
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.00111
• LogD (pH = 7.4): 3.1407943
• Log P: 3.1427577
• 摩尔折射率: 107.9745 cm^3
• 极化性: 39.558624 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: 2.06
• LOG S: -5.25
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 6