5-ethyl-N-{3-[(pyridin-3-yl)amino]propyl}-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide

• ChemBase编号: 858056
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(cc(oc1CC)C(=O)NCCCNc1cnccc1)CN1CCCC1
• Canonical SMILES: CCc1oc(cc1CN1CCCC1)C(=O)NCCCNc1cccnc1
• InChI: InChI=1S/C20H28N4O2/c1-2-18-16(15-24-11-3-4-12-24)13-19(26-18)20(25)23-10-6-9-22-17-7-5-8-21-14-17/h5,7-8,13-14,22H,2-4,6,9-12,15H2,1H3,(H,23,25)
• InChIKey: GPBXSNQJUFKVPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{3-[(pyridin-3-yl)amino]propyl}-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• IUPAC传统名: 5-ethyl-N-[3-(pyridin-3-ylamino)propyl]-4-(pyrrolidin-1-ylmethyl)furan-2-carboxamide
• 别名: 5-ethyl-N-[3-(pyridin-3-ylamino)propyl]-4-(pyrrolidin-1-ylmethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 14.253614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.598597
• LogD (pH = 7.4): 0.47729808
• Log P: 1.2938731
• 摩尔折射率: 105.1727 cm^3
• 极化性: 39.002846 Å^3
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.36
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 9