2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine

• ChemBase ID: 721178
• Molecular Formular: C14H18N6
• Molecular Mass: 270.33292
• Monoisotopic Mass: 270.15929461
• SMILES: c1(nc(c2c(n1)CCC2)NC)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: CNc1nc(nc2c1CCC2)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C14H18N6/c1-15-13-9-3-2-4-10(9)18-14(19-13)20-6-5-11-12(7-20)17-8-16-11/h8H,2-7H2,1H3,(H,16,17)(H,15,18,19)
• InChIKey: PUPFOUXATWNDAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• IUPAC Traditional name: 2-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-N-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-amine
• Synonyms: N-methyl-2-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.034372
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1025572
• LogD (pH = 7.4): 0.93016464
• Log P: 1.2040657
• Molar Refractivity: 80.4043 cm^3
• Polarizability: 28.431028 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.58
• LOG S: -3.38
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 2