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

• ChemBase ID: 618525
• Molecular Formular: C19H30N4O
• Molecular Mass: 330.4677
• Monoisotopic Mass: 330.2419616
• SMILES: C(=O)(c1cnc(NC2CCC2)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NC1CCC1)C
• InChI: InChI=1S/C19H30N4O/c1-14(2)12-23-9-8-15(13-23)10-21-19(24)16-6-7-18(20-11-16)22-17-4-3-5-17/h6-7,11,14-15,17H,3-5,8-10,12-13H2,1-2H3,(H,20,22)(H,21,24)
• InChIKey: ZXJODNJYYBMWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.632495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4252844
• LogD (pH = 7.4): -0.3340402
• Log P: 2.1359568
• Molar Refractivity: 99.5092 cm^3
• Polarizability: 37.410767 Å^3
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.12
• LOG S: -4.29
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6