N-[4-(4-{[1-(1H-indol-1-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide

• ChemBase ID: 552760
• Molecular Formular: C27H30N6O
• Molecular Mass: 454.5667
• Monoisotopic Mass: 454.24810961
• SMILES: n1(ccc2c1cccc2)CC(NC1CCN(c2ccc(NC(=O)c3nccnc3)cc2)CC1)C
• Canonical SMILES: CC(Cn1ccc2c1cccc2)NC1CCN(CC1)c1ccc(cc1)NC(=O)c1cnccn1
• InChI: InChI=1S/C27H30N6O/c1-20(19-33-15-10-21-4-2-3-5-26(21)33)30-23-11-16-32(17-12-23)24-8-6-22(7-9-24)31-27(34)25-18-28-13-14-29-25/h2-10,13-15,18,20,23,30H,11-12,16-17,19H2,1H3,(H,31,34)
• InChIKey: CZQXAQKUEJYSKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-{[1-(1H-indol-1-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[4-(4-{[1-(indol-1-yl)propan-2-yl]amino}piperidin-1-yl)phenyl]pyrazine-2-carboxamide
• Synonyms: N-[4-(4-{[2-(1H-indol-1-yl)-1-methylethyl]amino}-1-piperidinyl)phenyl]-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.07412956
• LogD (pH = 7.4): 0.59677076
• Log P: 3.2076898
• Molar Refractivity: 135.9817 cm^3
• Polarizability: 52.567047 Å^3
• Polar Surface Area: 75.08 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: 3.94
• LOG S: -5.65
• Polar Surface Area: 75.08 Å^2
• Rotatable Bonds: 7