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

• ChemBase编号: 610791
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: n1c(onc1CNC(=O)c1cnc(NC2CC(OCC2)(C)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC1CCOC(C1)(C)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C19H27N5O3/c1-12(2)18-23-16(24-27-18)11-21-17(25)13-5-6-15(20-10-13)22-14-7-8-26-19(3,4)9-14/h5-6,10,12,14H,7-9,11H2,1-4H3,(H,20,22)(H,21,25)
• InChIKey: GHBFEJPKYRPPNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.213664
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7019763
• LogD (pH = 7.4): 1.8238294
• Log P: 1.8256398
• 摩尔折射率: 104.2975 cm^3
• 极化性: 38.300716 Å^3
• 极化表面积: 102.17 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: 6
• 质子供体: 2
• Log P: 1.82
• LOG S: -5.2
• 极化表面积: 102.17 Å^2
• 可自由旋转的化学键: 5