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

• ChemBase编号: 329057
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1c(onc1CNC(=O)c1cnc(NC(c2ncncc2)C)cc1)C(C)C
• Canonical SMILES: O=C(c1ccc(nc1)NC(c1ccncn1)C)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H21N7O2/c1-11(2)18-24-16(25-27-18)9-21-17(26)13-4-5-15(20-8-13)23-12(3)14-6-7-19-10-22-14/h4-8,10-12H,9H2,1-3H3,(H,20,23)(H,21,26)
• InChIKey: YZJGGNAJFZXABR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.203412
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.630928
• LogD (pH = 7.4): 1.7400992
• Log P: 1.7416948
• 摩尔折射率: 102.0136 cm^3
• 极化性: 36.93808 Å^3
• 极化表面积: 118.72 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: 7
• 质子供体: 2
• Log P: 0.68
• LOG S: -2.46
• 极化表面积: 118.72 Å^2
• 可自由旋转的化学键: 7