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

• ChemBase ID: 849157
• Molecular Formular: C19H32N4O
• Molecular Mass: 332.48358
• Monoisotopic Mass: 332.25761166
• SMILES: C(=O)(c1cnc(NC(C)(C)C)cc1)NCC1CN(CC(C)C)CC1
• Canonical SMILES: CC(CN1CCC(C1)CNC(=O)c1ccc(nc1)NC(C)(C)C)C
• InChI: InChI=1S/C19H32N4O/c1-14(2)12-23-9-8-15(13-23)10-21-18(24)16-6-7-17(20-11-16)22-19(3,4)5/h6-7,11,14-15H,8-10,12-13H2,1-5H3,(H,20,22)(H,21,24)
• InChIKey: XBJFOZCGAWZEIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6287
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.276523
• LogD (pH = 7.4): -0.18998133
• Log P: 2.2797832
• Molar Refractivity: 101.5026 cm^3
• Polarizability: 38.14087 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: 3.44
• LOG S: -4.12
• Polar Surface Area: 57.26 Å^2
• Rotatable Bonds: 6