3-methyl-1-[1-(6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one

• ChemBase ID: 636839
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: N1(C(=O)c2cnc(NCc3n[nH]c(c3)C)cc2)CC(C(=O)CC(C)C)CCC1
• Canonical SMILES: CC(CC(=O)C1CCCN(C1)C(=O)c1ccc(nc1)NCc1n[nH]c(c1)C)C
• InChI: InChI=1S/C21H29N5O2/c1-14(2)9-19(27)17-5-4-8-26(13-17)21(28)16-6-7-20(22-11-16)23-12-18-10-15(3)24-25-18/h6-7,10-11,14,17H,4-5,8-9,12-13H2,1-3H3,(H,22,23)(H,24,25)
• InChIKey: MUIVGAIIJYJFLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[1-(6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• IUPAC Traditional name: 3-methyl-1-[1-(6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridine-3-carbonyl)piperidin-3-yl]butan-1-one
• Synonyms: 3-methyl-1-{1-[(6-{[(5-methyl-1H-pyrazol-3-yl)methyl]amino}pyridin-3-yl)carbonyl]piperidin-3-yl}butan-1-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.484224
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3077269
• LogD (pH = 7.4): 2.419613
• Log P: 2.421259
• Molar Refractivity: 111.7632 cm^3
• Polarizability: 41.176502 Å^3
• Polar Surface Area: 90.98 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: 1.71
• LOG S: -3.46
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 7