N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

• ChemBase ID: 666518
• Molecular Formular: C21H31N5O
• Molecular Mass: 369.50374
• Monoisotopic Mass: 369.25286064
• SMILES: n1(nc(cc1C)C)C(C(=O)NCc1c(N(C2CCCCC2)C)nccc1)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)NCc1cccnc1N(C1CCCCC1)C
• InChI: InChI=1S/C21H31N5O/c1-15-13-16(2)26(24-15)17(3)21(27)23-14-18-9-8-12-22-20(18)25(4)19-10-6-5-7-11-19/h8-9,12-13,17,19H,5-7,10-11,14H2,1-4H3,(H,23,27)
• InChIKey: VFPPYKQTAGNUHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-2-(3,5-dimethylpyrazol-1-yl)propanamide
• Synonyms: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-2-(3,5-dimethyl-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.355805
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5037208
• LogD (pH = 7.4): 3.1796465
• Log P: 3.204091
• Molar Refractivity: 120.212 cm^3
• Polarizability: 41.226772 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.34
• LOG S: -5.32
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6