6-amino-N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]pyridine-3-carboxamide

• ChemBase ID: 456368
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: C(=O)(c1cnc(cc1)N)N[C@@H]1[C@H](NC2CCCCCC2)CC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)N[C@H]1CC[C@H]1NC1CCCCCC1
• InChI: InChI=1S/C17H26N4O/c18-16-10-7-12(11-19-16)17(22)21-15-9-8-14(15)20-13-5-3-1-2-4-6-13/h7,10-11,13-15,20H,1-6,8-9H2,(H2,18,19)(H,21,22)/t14-,15+/m1/s1
• InChIKey: JBFNLCPSIGGHLH-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-amino-N-[(1S,2R)-2-(cycloheptylamino)cyclobutyl]pyridine-3-carboxamide
• Synonyms: 6-amino-N-[(1S*,2R*)-2-(cycloheptylamino)cyclobutyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.745579
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.4081308
• LogD (pH = 7.4): -0.53322804
• Log P: 2.0001888
• Molar Refractivity: 88.1111 cm^3
• Polarizability: 33.728035 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.56
• LOG S: -3.59
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 4