6-{[(2-hydroxypyridin-3-yl)methyl]amino}-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide

• ChemBase ID: 645922
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(=O)(c1cnc(NCc2c(nccc2)O)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NCc1cccnc1O)C
• InChI: InChI=1S/C21H29N5O2/c1-15(2)13-26-9-7-16(14-26)10-25-21(28)18-5-6-19(24-12-18)23-11-17-4-3-8-22-20(17)27/h3-6,8,12,15-16H,7,9-11,13-14H2,1-2H3,(H,22,27)(H,23,24)(H,25,28)
• InChIKey: UXASCUWJKKTJNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2-hydroxypyridin-3-yl)methyl]amino}-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• IUPAC Traditional name: 6-{[(2-hydroxypyridin-3-yl)methyl]amino}-N-{[1-(2-methylpropyl)pyrrolidin-3-yl]methyl}pyridine-3-carboxamide
• Synonyms: 6-{[(2-hydroxypyridin-3-yl)methyl]amino}-N-[(1-isobutylpyrrolidin-3-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.96707
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5343236
• LogD (pH = 7.4): -0.44359198
• Log P: 1.7209196
• Molar Refractivity: 112.4471 cm^3
• Polarizability: 41.917973 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.29
• LOG S: -3.1
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 8