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

• ChemBase ID: 659707
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(c(nn(c1)C)C)CN(c1ncc(C(=O)NCCC2N(C)CCCC2)cc1)C
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N(Cc1cn(nc1C)C)C
• InChI: InChI=1S/C21H32N6O/c1-16-18(15-27(4)24-16)14-26(3)20-9-8-17(13-23-20)21(28)22-11-10-19-7-5-6-12-25(19)2/h8-9,13,15,19H,5-7,10-12,14H2,1-4H3,(H,22,28)
• InChIKey: YUDJUMNSADXQPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.612707
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.5605992
• LogD (pH = 7.4): 0.0085014915
• Log P: 1.804832
• Molar Refractivity: 125.4225 cm^3
• Polarizability: 42.536884 Å^3
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.73
• LOG S: -4.71
• Polar Surface Area: 66.29 Å^2
• Rotatable Bonds: 7