6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase编号: 525663
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: N1(c2ncc(C(=O)N(Cc3n(ccn3)C)CC)cc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: CCN(C(=O)c1ccc(nc1)N1C[C@@H]2C[C@@H]1CC2)Cc1nccn1C
• InChI: InChI=1S/C19H25N5O/c1-3-23(13-18-20-8-9-22(18)2)19(25)15-5-7-17(21-11-15)24-12-14-4-6-16(24)10-14/h5,7-9,11,14,16H,3-4,6,10,12-13H2,1-2H3/t14-,16-/m0/s1
• InChIKey: YERLLPIDRKJVAO-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-N-ethyl-N-[(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
• 别名: 6-[(1S*,4S*)-2-azabicyclo[2.2.1]hept-2-yl]-N-ethyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]nicotinamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1881931
• LogD (pH = 7.4): 1.7985134
• Log P: 1.8172939
• 摩尔折射率: 98.6069 cm^3
• 极化性: 36.689922 Å^3
• 极化表面积: 54.26 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 1.73
• LOG S: -3.15
• 极化表面积: 54.26 Å^2