2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 449469
• Molecular Formular: C17H22N8O
• Molecular Mass: 354.40958
• Monoisotopic Mass: 354.19165736
• SMILES: n1c(N2CCN(c3c(C(=O)N)cccn3)CC2)cc(nc1N)NC1CC1
• Canonical SMILES: Nc1nc(cc(n1)NC1CC1)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C17H22N8O/c18-15(26)12-2-1-5-20-16(12)25-8-6-24(7-9-25)14-10-13(21-11-3-4-11)22-17(19)23-14/h1-2,5,10-11H,3-4,6-9H2,(H2,18,26)(H3,19,21,22,23)
• InChIKey: CYWFPLFKZZFMEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]piperazin-1-yl}pyridine-3-carboxamide
• Synonyms: 2-{4-[2-amino-6-(cyclopropylamino)pyrimidin-4-yl]piperazin-1-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.742683
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): -0.4098773
• LogD (pH = 7.4): 0.9625845
• Log P: 1.1005623
• Molar Refractivity: 103.6129 cm^3
• Polarizability: 36.102028 Å^3
• Polar Surface Area: 126.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.29
• LOG S: -2.88
• Polar Surface Area: 126.29 Å^2
• Rotatable Bonds: 5