6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide

• ChemBase编号: 353570
• 分子式: C21H31N5O2
• 平均质量: 385.50314
• 单一同位素质量: 385.24777526
• SMILES: N1(c2ncc(C(=O)NCCCn3c(ncc3)C(C)C)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ccc(cn1)C(=O)NCCCn1ccnc1C(C)C
• InChI: InChI=1S/C21H31N5O2/c1-15(2)20-22-9-11-25(20)10-5-8-23-21(27)18-6-7-19(24-12-18)26-13-16(3)28-17(4)14-26/h6-7,9,11-12,15-17H,5,8,10,13-14H2,1-4H3,(H,23,27)/t16-,17+
• InChIKey: UGAHXARDNBKQLU-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-{3-[2-(propan-2-yl)-1H-imidazol-1-yl]propyl}pyridine-3-carboxamide
• IUPAC传统名: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-[3-(2-isopropylimidazol-1-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(2R*,6S*)-2,6-dimethylmorpholin-4-yl]-N-[3-(2-isopropyl-1H-imidazol-1-yl)propyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 14.6055155
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4284551
• LogD (pH = 7.4): 2.3212225
• Log P: 2.4805143
• 摩尔折射率: 110.9784 cm^3
• 极化性: 41.801064 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.77
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7