6-(4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperazin-1-yl)pyrazine-2-carboxamide

• ChemBase ID: 830690
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: n1c(C(=O)N)cncc1N1CCN(Cc2cc(ccc2OC)C(C)C)CC1
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)c1cncc(n1)C(=O)N)C(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)15-4-5-18(27-3)16(10-15)13-24-6-8-25(9-7-24)19-12-22-11-17(23-19)20(21)26/h4-5,10-12,14H,6-9,13H2,1-3H3,(H2,21,26)
• InChIKey: IBLRXJPRBVMHQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{[2-methoxy-5-(propan-2-yl)phenyl]methyl}piperazin-1-yl)pyrazine-2-carboxamide
• IUPAC Traditional name: 6-{4-[(5-isopropyl-2-methoxyphenyl)methyl]piperazin-1-yl}pyrazine-2-carboxamide
• Synonyms: 6-[4-(5-isopropyl-2-methoxybenzyl)piperazin-1-yl]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.194846
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.64450747
• LogD (pH = 7.4): 1.9955689
• Log P: 2.1358235
• Molar Refractivity: 106.5094 cm^3
• Polarizability: 40.079464 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.07
• LOG S: -4.52
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 6