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

• ChemBase ID: 637136
• Molecular Formular: C12H11N5
• Molecular Mass: 225.24924
• Monoisotopic Mass: 225.10144538
• SMILES: c12c(ccn1C)c(c1nc(ccn1)N)ccn2
• Canonical SMILES: Nc1ccnc(n1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C12H11N5/c1-17-7-4-9-8(2-5-15-12(9)17)11-14-6-3-10(13)16-11/h2-7H,1H3,(H2,13,14,16)
• InChIKey: QPJKEPXMQPQUGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine
• IUPAC Traditional name: 2-{1-methylpyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine
• Synonyms: 2-(1-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-pyrimidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4569299
• LogD (pH = 7.4): 1.7140993
• Log P: 1.7186434
• Molar Refractivity: 76.9262 cm^3
• Polarizability: 25.373817 Å^3
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.26
• LOG S: -1.92
• Polar Surface Area: 69.62 Å^2
• Rotatable Bonds: 1