N-cyclopentyl-2-({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)propanamide

• ChemBase编号: 448010
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: C(=O)(NC1CCCC1)C(NCCNc1ncccc1C)C
• Canonical SMILES: O=C(C(NCCNc1ncccc1C)C)NC1CCCC1
• InChI: InChI=1S/C16H26N4O/c1-12-6-5-9-18-15(12)19-11-10-17-13(2)16(21)20-14-7-3-4-8-14/h5-6,9,13-14,17H,3-4,7-8,10-11H2,1-2H3,(H,18,19)(H,20,21)
• InChIKey: IAGCYRXSWHBCEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-2-({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)propanamide
• IUPAC传统名: N-cyclopentyl-2-({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)propanamide
• 别名: N-cyclopentyl-2-({2-[(3-methylpyridin-2-yl)amino]ethyl}amino)propanamide

理论计算性质

JChem

• Acid pKa: 15.47581
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0713624
• LogD (pH = 7.4): 0.94051737
• Log P: 1.7900099
• 摩尔折射率: 85.8846 cm^3
• 极化性: 32.755424 Å^3
• 极化表面积: 66.05 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: 3
• Log P: 2.27
• LOG S: -3.25
• 极化表面积: 66.05 Å^2
• 可自由旋转的化学键: 7