6-amino-N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 784827
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: C(=O)(c1cnc(cc1)N)NCC1CN(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)NCC1CCN(C1)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C20H26N4O/c1-14-3-4-16(9-15(14)2)12-24-8-7-17(13-24)10-23-20(25)18-5-6-19(21)22-11-18/h3-6,9,11,17H,7-8,10,12-13H2,1-2H3,(H2,21,22)(H,23,25)
• InChIKey: UJJBGJICOBHFPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-amino-N-({1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: 6-amino-N-{[1-(3,4-dimethylbenzyl)pyrrolidin-3-yl]methyl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664806
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.99846256
• LogD (pH = 7.4): 0.70387167
• Log P: 2.431132
• Molar Refractivity: 103.1544 cm^3
• Polarizability: 38.37296 Å^3
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.07
• LOG S: -4.29
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5