4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-6-methylpyrimidin-2-amine

• ChemBase ID: 758881
• Molecular Formular: C16H22N8O
• Molecular Mass: 342.39888
• Monoisotopic Mass: 342.19165736
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(c2nc(nc(c2)C)N)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCN(CC1)c1cc(C)nc(n1)N
• InChI: InChI=1S/C16H22N8O/c1-10-8-12(22-16(17)21-10)23-4-6-24(7-5-23)15(25)14-13-11(2-3-18-14)19-9-20-13/h8-9,14,18H,2-7H2,1H3,(H,19,20)(H2,17,21,22)
• InChIKey: SYGYDCBHSZCKAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}piperazin-1-yl)-6-methylpyrimidin-2-amine
• Synonyms: 4-methyl-6-[4-(4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridin-4-ylcarbonyl)-1-piperazinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.88877
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -3.8554358
• LogD (pH = 7.4): -1.545464
• Log P: -0.7490706
• Molar Refractivity: 95.3961 cm^3
• Polarizability: 34.96152 Å^3
• Polar Surface Area: 116.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -1.65
• LOG S: -1.6
• Polar Surface Area: 116.06 Å^2
• Rotatable Bonds: 2