N-methyl-4-(pyrrolidine-1-carbonyl)-N-(quinolin-5-ylmethyl)pyridin-2-amine

• ChemBase ID: 793634
• Molecular Formular: C21H22N4O
• Molecular Mass: 346.42558
• Monoisotopic Mass: 346.17936134
• SMILES: C(=O)(N1CCCC1)c1cc(N(Cc2c3c(nccc3)ccc2)C)ncc1
• Canonical SMILES: CN(c1nccc(c1)C(=O)N1CCCC1)Cc1cccc2c1cccn2
• InChI: InChI=1S/C21H22N4O/c1-24(15-17-6-4-8-19-18(17)7-5-10-22-19)20-14-16(9-11-23-20)21(26)25-12-2-3-13-25/h4-11,14H,2-3,12-13,15H2,1H3
• InChIKey: KHNYZVDWYSXCFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-4-(pyrrolidine-1-carbonyl)-N-(quinolin-5-ylmethyl)pyridin-2-amine
• IUPAC Traditional name: N-methyl-4-(pyrrolidine-1-carbonyl)-N-(quinolin-5-ylmethyl)pyridin-2-amine
• Synonyms: N-methyl-4-(1-pyrrolidinylcarbonyl)-N-(5-quinolinylmethyl)-2-pyridinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9713159
• LogD (pH = 7.4): 3.0430245
• Log P: 3.0439925
• Molar Refractivity: 103.5899 cm^3
• Polarizability: 39.947826 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.15
• LOG S: -3.56
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4