N-(6-chloro-2-methylpyridin-3-yl)-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide

• ChemBase ID: 653431
• Molecular Formular: C16H19ClN6O2
• Molecular Mass: 362.81406
• Monoisotopic Mass: 362.12580156
• SMILES: n1c(N2CCN(C(=O)Nc3c(nc(cc3)Cl)C)CC2)nccc1OC
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)Nc1ccc(nc1C)Cl
• InChI: InChI=1S/C16H19ClN6O2/c1-11-12(3-4-13(17)19-11)20-16(24)23-9-7-22(8-10-23)15-18-6-5-14(21-15)25-2/h3-6H,7-10H2,1-2H3,(H,20,24)
• InChIKey: QFEDESMIZPRQQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-chloro-2-methylpyridin-3-yl)-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-(6-chloro-2-methylpyridin-3-yl)-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide
• Synonyms: N-(6-chloro-2-methylpyridin-3-yl)-4-(4-methoxypyrimidin-2-yl)piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): 1.9455916
• LogD (pH = 7.4): 1.9923463
• Log P: 1.992984
• Molar Refractivity: 97.6274 cm^3
• Polarizability: 35.491314 Å^3
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.285294
• H Acceptors: 6
• H Donor: 1

供应商提供(Chembridge)

• Log P: 2.85
• LOG S: -4.28
• Polar Surface Area: 83.48 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1