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

• ChemBase ID: 358523
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(C(=O)NCC2CN(CC(C)C)CC2)cnc(N(Cc2cocc2)C)cc1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)N(Cc1cocc1)C)C
• InChI: InChI=1S/C21H30N4O2/c1-16(2)12-25-8-6-17(14-25)10-23-21(26)19-4-5-20(22-11-19)24(3)13-18-7-9-27-15-18/h4-5,7,9,11,15-17H,6,8,10,12-14H2,1-3H3,(H,23,26)
• InChIKey: XPRDRPJCZJGEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6090975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8026056
• LogD (pH = 7.4): 0.25722027
• Log P: 2.725808
• Molar Refractivity: 109.0578 cm^3
• Polarizability: 40.911663 Å^3
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.89
• LOG S: -5.22
• Polar Surface Area: 61.61 Å^2
• Rotatable Bonds: 8