N-[3-(4-methoxyphenyl)propyl]-6-{[(1s,4s)-4-aminocyclohexyl]amino}pyridine-3-carboxamide

• ChemBase ID: 635414
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: c1(C(=O)NCCCc2ccc(cc2)OC)cnc(N[C@@H]2CC[C@H](N)CC2)cc1
• Canonical SMILES: COc1ccc(cc1)CCCNC(=O)c1ccc(nc1)N[C@@H]1CC[C@@H](CC1)N
• InChI: InChI=1S/C22H30N4O2/c1-28-20-11-4-16(5-12-20)3-2-14-24-22(27)17-6-13-21(25-15-17)26-19-9-7-18(23)8-10-19/h4-6,11-13,15,18-19H,2-3,7-10,14,23H2,1H3,(H,24,27)(H,25,26)/t18-,19+
• InChIKey: APNYDYPRRIAWIR-KDURUIRLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-methoxyphenyl)propyl]-6-{[(1s,4s)-4-aminocyclohexyl]amino}pyridine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-methoxyphenyl)propyl]-6-{[(1s,4s)-4-aminocyclohexyl]amino}pyridine-3-carboxamide
• Synonyms: 6-[(cis-4-aminocyclohexyl)amino]-N-[3-(4-methoxyphenyl)propyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636857
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.6483146
• LogD (pH = 7.4): -0.24048208
• Log P: 2.5028274
• Molar Refractivity: 113.1565 cm^3
• Polarizability: 42.88481 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.6
• LOG S: -5.06
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 8