N,N-dimethyl-6-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)pyrazine-2-carboxamide

• ChemBase ID: 745648
• Molecular Formular: C21H29N5O
• Molecular Mass: 367.48786
• Monoisotopic Mass: 367.23721057
• SMILES: c1(nc(N2CC(Nc3ccc(cc3)C(C)C)CCC2)cnc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cncc(n1)N1CCCC(C1)Nc1ccc(cc1)C(C)C)C
• InChI: InChI=1S/C21H29N5O/c1-15(2)16-7-9-17(10-8-16)23-18-6-5-11-26(14-18)20-13-22-12-19(24-20)21(27)25(3)4/h7-10,12-13,15,18,23H,5-6,11,14H2,1-4H3
• InChIKey: OHQDQAOLIHEGRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-6-(3-{[4-(propan-2-yl)phenyl]amino}piperidin-1-yl)pyrazine-2-carboxamide
• IUPAC Traditional name: 6-{3-[(4-isopropylphenyl)amino]piperidin-1-yl}-N,N-dimethylpyrazine-2-carboxamide
• Synonyms: 6-{3-[(4-isopropylphenyl)amino]-1-piperidinyl}-N,N-dimethyl-2-pyrazinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8088646
• LogD (pH = 7.4): 2.9078963
• Log P: 2.9093177
• Molar Refractivity: 110.6709 cm^3
• Polarizability: 40.857796 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -4.11
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5