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

• ChemBase编号: 853048
• 分子式: C18H26N6O2
• 平均质量: 358.43804
• 单一同位素质量: 358.2117241
• SMILES: n1c(onc1CNC(=O)c1cnc(N2CCN(CCC2)C)cc1)C(C)C
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H26N6O2/c1-13(2)18-21-15(22-26-18)12-20-17(25)14-5-6-16(19-11-14)24-8-4-7-23(3)9-10-24/h5-6,11,13H,4,7-10,12H2,1-3H3,(H,20,25)
• InChIKey: QONXSTCYRVNYIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.191113
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.96464026
• LogD (pH = 7.4): 0.82660437
• Log P: 1.8921636
• 摩尔折射率: 101.9153 cm^3
• 极化性: 37.273006 Å^3
• 极化表面积: 87.39 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: 6
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.97
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5