6-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide

• ChemBase ID: 387553
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(CN(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)C)c([nH]nc1C)C
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C21H32N6O/c1-15-19(16(2)25-24-15)14-27(4)20-9-8-17(13-23-20)21(28)22-11-10-18-7-5-6-12-26(18)3/h8-9,13,18H,5-7,10-12,14H2,1-4H3,(H,22,28)(H,24,25)
• InChIKey: UPJITLSQIRSVPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}-N-[2-(1-methylpiperidin-2-yl)ethyl]pyridine-3-carboxamide
• Synonyms: 6-[[(3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]-N-[2-(1-methyl-2-piperidinyl)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4868101
• LogD (pH = 7.4): 0.08436117
• Log P: 1.8807172
• Molar Refractivity: 115.3562 cm^3
• Polarizability: 42.53883 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -4.47
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 7