N-butyl-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}benzamide

• ChemBase ID: 756960
• Molecular Formular: C17H18N4O
• Molecular Mass: 294.35102
• Monoisotopic Mass: 294.14806122
• SMILES: c12c(c3cc(C(=O)NCCCC)ccc3)ncnc1[nH]cc2
• Canonical SMILES: CCCCNC(=O)c1cccc(c1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H18N4O/c1-2-3-8-19-17(22)13-6-4-5-12(10-13)15-14-7-9-18-16(14)21-11-20-15/h4-7,9-11H,2-3,8H2,1H3,(H,19,22)(H,18,20,21)
• InChIKey: VOONUDXQVBKMAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}benzamide
• IUPAC Traditional name: N-butyl-3-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}benzamide
• Synonyms: N-butyl-3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.889577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.380865
• LogD (pH = 7.4): 2.932367
• Log P: 2.9472506
• Molar Refractivity: 86.3743 cm^3
• Polarizability: 34.26168 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.37
• LOG S: -3.37
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5