4-cyano-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrrole-2-carboxamide

• ChemBase编号: 715927
• 分子式: C13H13N5O
• 平均质量: 255.27522
• 单一同位素质量: 255.11201006
• SMILES: c1([nH]cc(c1)C#N)C(=O)NCCNc1cnccc1
• Canonical SMILES: N#Cc1c[nH]c(c1)C(=O)NCCNc1cccnc1
• InChI: InChI=1S/C13H13N5O/c14-7-10-6-12(18-8-10)13(19)17-5-4-16-11-2-1-3-15-9-11/h1-3,6,8-9,16,18H,4-5H2,(H,17,19)
• InChIKey: UESSKOIOAZBGOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-N-{2-[(pyridin-3-yl)amino]ethyl}-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-N-[2-(pyridin-3-ylamino)ethyl]-1H-pyrrole-2-carboxamide
• 别名: 4-cyano-N-[2-(pyridin-3-ylamino)ethyl]-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.195981
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.31609
• LogD (pH = 7.4): -0.04507822
• Log P: -0.03962983
• 摩尔折射率: 72.5169 cm^3
• 极化性: 26.243666 Å^3
• 极化表面积: 93.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.33
• LOG S: -2.92
• 极化表面积: 93.6 Å^2
• 可自由旋转的化学键: 5