4-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide

• ChemBase编号: 501838
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: C(=O)(c1cc(NCC[C@H]2[C@H]3C=C[C@H](C3)C2)ccn1)NCc1ncccc1
• Canonical SMILES: O=C(c1nccc(c1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)NCc1ccccn1
• InChI: InChI=1S/C21H24N4O/c26-21(25-14-19-3-1-2-8-22-19)20-13-18(7-10-24-20)23-9-6-17-12-15-4-5-16(17)11-15/h1-5,7-8,10,13,15-17H,6,9,11-12,14H2,(H,23,24)(H,25,26)/t15-,16+,17-/m1/s1
• InChIKey: AQGYPGWAOQTHHS-IXDOHACOSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• IUPAC传统名: 4-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)-N-(pyridin-2-ylmethyl)pyridine-2-carboxamide
• 别名: 4-({2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)-N-(2-pyridinylmethyl)-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.441471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9631239
• LogD (pH = 7.4): 2.0601575
• Log P: 2.061511
• 摩尔折射率: 103.8651 cm^3
• 极化性: 38.81348 Å^3
• 极化表面积: 66.91 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: 3
• 质子供体: 2
• Log P: 3.59
• LOG S: -3.51
• 极化表面积: 66.91 Å^2
• 可自由旋转的化学键: 7