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

• ChemBase编号: 473939
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(oc(cc1)CN1CCCC1)C(=O)NCCNc1cnccc1
• Canonical SMILES: O=C(c1ccc(o1)CN1CCCC1)NCCNc1cccnc1
• InChI: InChI=1S/C17H22N4O2/c22-17(20-9-8-19-14-4-3-7-18-12-14)16-6-5-15(23-16)13-21-10-1-2-11-21/h3-7,12,19H,1-2,8-11,13H2,(H,20,22)
• InChIKey: ZVJMJRWJCQKZMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.898978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.2169213
• LogD (pH = 7.4): -0.1954646
• Log P: 0.43183076
• 摩尔折射率: 90.5111 cm^3
• 极化性: 33.562016 Å^3
• 极化表面积: 70.4 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: 4
• 质子供体: 2
• Log P: -0.5
• LOG S: -2.38
• 极化表面积: 70.4 Å^2
• 可自由旋转的化学键: 7