N-methyl-6-(4-methyl-1,4-diazepan-1-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide

• ChemBase ID: 705347
• Molecular Formular: C23H27N5O
• Molecular Mass: 389.49338
• Monoisotopic Mass: 389.22156051
• SMILES: C(=O)(c1cnc(N2CCN(CCC2)C)cc1)N(Cc1nc2c(cc1)cccc2)C
• Canonical SMILES: CN1CCCN(CC1)c1ccc(cn1)C(=O)N(Cc1ccc2c(n1)cccc2)C
• InChI: InChI=1S/C23H27N5O/c1-26-12-5-13-28(15-14-26)22-11-9-19(16-24-22)23(29)27(2)17-20-10-8-18-6-3-4-7-21(18)25-20/h3-4,6-11,16H,5,12-15,17H2,1-2H3
• InChIKey: YRQNYEBCZIJKTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-(4-methyl-1,4-diazepan-1-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-6-(4-methyl-1,4-diazepan-1-yl)-N-(quinolin-2-ylmethyl)pyridine-3-carboxamide
• Synonyms: N-methyl-6-(4-methyl-1,4-diazepan-1-yl)-N-(2-quinolinylmethyl)nicotinamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.20721632
• LogD (pH = 7.4): 1.5628736
• Log P: 2.6267462
• Molar Refractivity: 116.4422 cm^3
• Polarizability: 45.16151 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.08
• LOG S: -3.92
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 4