4-cyano-1-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide

• ChemBase编号: 672782
• 分子式: C13H18N4O2
• 平均质量: 262.30762
• 单一同位素质量: 262.14297584
• SMILES: c1(n(cc(c1)C#N)C)C(=O)NCCN1CCOCC1
• Canonical SMILES: N#Cc1cc(n(c1)C)C(=O)NCCN1CCOCC1
• InChI: InChI=1S/C13H18N4O2/c1-16-10-11(9-14)8-12(16)13(18)15-2-3-17-4-6-19-7-5-17/h8,10H,2-7H2,1H3,(H,15,18)
• InChIKey: VDWCCGRDEIHJEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyano-1-methyl-N-[2-(morpholin-4-yl)ethyl]-1H-pyrrole-2-carboxamide
• IUPAC传统名: 4-cyano-1-methyl-N-[2-(morpholin-4-yl)ethyl]pyrrole-2-carboxamide
• 别名: 4-cyano-1-methyl-N-(2-morpholin-4-ylethyl)-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.157136
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6707485
• LogD (pH = 7.4): -0.088560134
• Log P: -0.07263626
• 摩尔折射率: 72.3813 cm^3
• 极化性: 27.036655 Å^3
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.22
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 4