6-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide

• ChemBase ID: 533273
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(C(=O)N(C)C)nc(NC2CN(C3Cc4c(C3)cccc4)CCC2)cnc1
• Canonical SMILES: CN(C(=O)c1cncc(n1)NC1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C21H27N5O/c1-25(2)21(27)19-12-22-13-20(24-19)23-17-8-5-9-26(14-17)18-10-15-6-3-4-7-16(15)11-18/h3-4,6-7,12-13,17-18H,5,8-11,14H2,1-2H3,(H,23,24)
• InChIKey: RDPGMPNKGZWGNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide
• IUPAC Traditional name: 6-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}-N,N-dimethylpyrazine-2-carboxamide
• Synonyms: 6-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]amino}-N,N-dimethyl-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.838533
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3022562
• LogD (pH = 7.4): 0.30258733
• Log P: 1.8859783
• Molar Refractivity: 108.329 cm^3
• Polarizability: 40.43828 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.77
• LOG S: -3.38
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4