N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase ID: 582486
• Molecular Formular: C22H26N6OS
• Molecular Mass: 422.54644
• Monoisotopic Mass: 422.18888048
• SMILES: C(=O)(c1nccnc1)Nc1ccc(N2CCC(NC(Cc3scnc3)C)CC2)cc1
• Canonical SMILES: CC(Cc1cncs1)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C22H26N6OS/c1-16(12-20-13-24-15-30-20)26-18-6-10-28(11-7-18)19-4-2-17(3-5-19)27-22(29)21-14-23-8-9-25-21/h2-5,8-9,13-16,18,26H,6-7,10-12H2,1H3,(H,27,29)
• InChIKey: GNNSUOBYZGARFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[4-(4-{[1-(1,3-thiazol-5-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• Synonyms: N-[4-(4-{[1-methyl-2-(1,3-thiazol-5-yl)ethyl]amino}-1-piperidinyl)phenyl]-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.158518
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2210884
• LogD (pH = 7.4): -0.33880377
• Log P: 1.9883797
• Molar Refractivity: 120.38 cm^3
• Polarizability: 45.115437 Å^3
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -4.24
• Polar Surface Area: 83.04 Å^2
• Rotatable Bonds: 7