N-[4-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase ID: 442680
• Molecular Formular: C27H29N7O
• Molecular Mass: 467.56546
• Monoisotopic Mass: 467.24335858
• SMILES: n1(ncc(c1)CNC1CCN(c2ccc(NC(=O)c3nccnc3)cc2)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1cnccn1)Nc1ccc(cc1)N1CCC(CC1)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C27H29N7O/c35-27(26-18-28-12-13-29-26)32-24-6-8-25(9-7-24)33-14-10-23(11-15-33)30-16-22-17-31-34(20-22)19-21-4-2-1-3-5-21/h1-9,12-13,17-18,20,23,30H,10-11,14-16,19H2,(H,32,35)
• InChIKey: HKBQJTVGYJGXCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[4-(4-{[(1-benzylpyrazol-4-yl)methyl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• Synonyms: N-[4-(4-{[(1-benzyl-1H-pyrazol-4-yl)methyl]amino}-1-piperidinyl)phenyl]-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.157134
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.464705
• LogD (pH = 7.4): 0.88373375
• Log P: 2.6442444
• Molar Refractivity: 149.6193 cm^3
• Polarizability: 51.89346 Å^3
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.89
• LOG S: -5.93
• Polar Surface Area: 87.97 Å^2
• Rotatable Bonds: 8