N-(2-{2-azabicyclo[2.2.1]hept-5-en-2-yl}ethyl)-2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carboxamide

• ChemBase编号: 412175
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c1(nc(c2c(C)cccc2)ccc1C(=O)NCCN1C2C=CC(C1)C2)N(C)C
• Canonical SMILES: O=C(c1ccc(nc1N(C)C)c1ccccc1C)NCCN1CC2CC1C=C2
• InChI: InChI=1S/C23H28N4O/c1-16-6-4-5-7-19(16)21-11-10-20(22(25-21)26(2)3)23(28)24-12-13-27-15-17-8-9-18(27)14-17/h4-11,17-18H,12-15H2,1-3H3,(H,24,28)
• InChIKey: WFVFJHJAJBKYDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-{2-azabicyclo[2.2.1]hept-5-en-2-yl}ethyl)-2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(2-{2-azabicyclo[2.2.1]hept-5-en-2-yl}ethyl)-2-(dimethylamino)-6-(2-methylphenyl)pyridine-3-carboxamide
• 别名: N-[2-(2-azabicyclo[2.2.1]hept-5-en-2-yl)ethyl]-2-(dimethylamino)-6-(2-methylphenyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.338243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7547973
• LogD (pH = 7.4): 3.380104
• Log P: 3.6930916
• 摩尔折射率: 115.9576 cm^3
• 极化性: 44.398067 Å^3
• 极化表面积: 48.47 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: 3
• 质子供体: 1
• Log P: 4.6
• LOG S: -4.68
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 5