5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine

• ChemBase ID: 579287
• Molecular Formular: C12H10N4
• Molecular Mass: 210.2346
• Monoisotopic Mass: 210.09054634
• SMILES: c12c(ccn1C)c(c1cncnc1)ccn2
• Canonical SMILES: Cn1ccc2c1nccc2c1cncnc1
• InChI: InChI=1S/C12H10N4/c1-16-5-3-11-10(2-4-15-12(11)16)9-6-13-8-14-7-9/h2-8H,1H3
• InChIKey: NZINZXYDAHJTFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidine
• IUPAC Traditional name: 5-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrimidine
• Synonyms: 1-methyl-4-(5-pyrimidinyl)-1H-pyrrolo[2,3-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1630156
• LogD (pH = 7.4): 1.1691102
• Log P: 1.1691885
• Molar Refractivity: 61.6374 cm^3
• Polarizability: 24.95021 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.73
• LOG S: -2.21
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1