5-methyl-N-(2-{[1-(pyrimidin-4-yl)ethyl]carbamoyl}phenyl)furan-2-carboxamide

• ChemBase编号: 569433
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: C(=O)(c1c(NC(=O)c2oc(cc2)C)cccc1)NC(c1ncncc1)C
• Canonical SMILES: Cc1ccc(o1)C(=O)Nc1ccccc1C(=O)NC(c1ccncn1)C
• InChI: InChI=1S/C19H18N4O3/c1-12-7-8-17(26-12)19(25)23-16-6-4-3-5-14(16)18(24)22-13(2)15-9-10-20-11-21-15/h3-11,13H,1-2H3,(H,22,24)(H,23,25)
• InChIKey: CJQAPGBNKRFMJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2-{[1-(pyrimidin-4-yl)ethyl]carbamoyl}phenyl)furan-2-carboxamide
• IUPAC传统名: 5-methyl-N-(2-{[1-(pyrimidin-4-yl)ethyl]carbamoyl}phenyl)furan-2-carboxamide
• 别名: 5-methyl-N-[2-({[1-(4-pyrimidinyl)ethyl]amino}carbonyl)phenyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 11.694667
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5004313
• LogD (pH = 7.4): 2.5004327
• Log P: 2.500454
• 摩尔折射率: 98.3558 cm^3
• 极化性: 35.91971 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 1.46
• LOG S: -4.95
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5