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

• ChemBase编号: 845145
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: n1c(onc1CNC(=O)c1cnc(N[C@@H]2CC[C@H](CC2)O)cc1)C(C)C
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)Nc1ccc(cn1)C(=O)NCc1noc(n1)C(C)C
• InChI: InChI=1S/C18H25N5O3/c1-11(2)18-22-16(23-26-18)10-20-17(25)12-3-8-15(19-9-12)21-13-4-6-14(24)7-5-13/h3,8-9,11,13-14,24H,4-7,10H2,1-2H3,(H,19,21)(H,20,25)/t13-,14-
• InChIKey: DPWNYBJFATVJDA-HDJSIYSDSA-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-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-{[(1r,4r)-4-hydroxycyclohexyl]amino}pyridine-3-carboxamide
• 别名: 6-[(trans-4-hydroxycyclohexyl)amino]-N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.176332
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.5750123
• LogD (pH = 7.4): 1.6973053
• Log P: 1.6991233
• 摩尔折射率: 99.4487 cm^3
• 极化性: 36.39931 Å^3
• 极化表面积: 113.17 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: 3
• Log P: 1.58
• LOG S: -3.17
• 极化表面积: 113.17 Å^2
• 可自由旋转的化学键: 6