6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 336535
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: N1(c2ncc(C(=O)N(Cc3n(ccn3)C)CC)cc2)C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1C[C@H](C)O[C@@H](C1)C)Cc1nccn1C
• InChI: InChI=1S/C19H27N5O2/c1-5-23(13-18-20-8-9-22(18)4)19(25)16-6-7-17(21-10-16)24-11-14(2)26-15(3)12-24/h6-10,14-15H,5,11-13H2,1-4H3/t14-,15+
• InChIKey: RBOVCEAIVUWLPU-GASCZTMLSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0036739
• LogD (pH = 7.4): 1.6116266
• Log P: 1.6303704
• 摩尔折射率: 101.9668 cm^3
• 极化性: 38.12084 Å^3
• 极化表面积: 63.49 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: 5
• 质子供体: 0
• Log P: 1.48
• LOG S: -4.1
• 极化表面积: 63.49 Å^2
• 可自由旋转的化学键: 4