6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 378847
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(c1cnc(N2[C@H](CO)CCC2)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: OC[C@@H]1CCCN1c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C22H24N4O2/c1-25(14-18-10-8-16-5-2-3-7-20(16)24-18)22(28)17-9-11-21(23-13-17)26-12-4-6-19(26)15-27/h2-3,5,7-11,13,19,27H,4,6,12,14-15H2,1H3/t19-/m0/s1
• InChIKey: UDASUGNGBHNXKQ-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: 6-[(2S)-2-(hydroxymethyl)-1-pyrrolidinyl]-N-methyl-N-(2-quinolinylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.096768
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4130735
• LogD (pH = 7.4): 2.493998
• Log P: 2.4951293
• Molar Refractivity: 109.0302 cm^3
• Polarizability: 42.39216 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.1
• LOG S: -4.86
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 5