6-[(furan-3-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide

• ChemBase编号: 705826
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: c1(C(=O)NCCCc2ncccc2)cnc(NCc2cocc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)NCc1cocc1)NCCCc1ccccn1
• InChI: InChI=1S/C19H20N4O2/c24-19(21-10-3-5-17-4-1-2-9-20-17)16-6-7-18(23-13-16)22-12-15-8-11-25-14-15/h1-2,4,6-9,11,13-14H,3,5,10,12H2,(H,21,24)(H,22,23)
• InChIKey: NCSVJIIQKDOJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(furan-3-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• IUPAC传统名: 6-[(furan-3-ylmethyl)amino]-N-[3-(pyridin-2-yl)propyl]pyridine-3-carboxamide
• 别名: 6-[(3-furylmethyl)amino]-N-(3-pyridin-2-ylpropyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.634125
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7085494
• LogD (pH = 7.4): 1.8734055
• Log P: 1.8757906
• 摩尔折射率: 96.8974 cm^3
• 极化性: 35.921722 Å^3
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.6
• LOG S: -2.57
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 8