{[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}(quinolin-5-ylmethyl)amine

• ChemBase ID: 863772
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: c1(N2CCN(CCC2)C)c(CNCc2c3c(nccc3)ccc2)cccn1
• Canonical SMILES: CN1CCCN(CC1)c1ncccc1CNCc1cccc2c1cccn2
• InChI: InChI=1S/C22H27N5/c1-26-12-5-13-27(15-14-26)22-19(7-3-11-25-22)17-23-16-18-6-2-9-21-20(18)8-4-10-24-21/h2-4,6-11,23H,5,12-17H2,1H3
• InChIKey: PYFXVGPJBOIGSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}(quinolin-5-ylmethyl)amine
• IUPAC Traditional name: {[2-(4-methyl-1,4-diazepan-1-yl)pyridin-3-yl]methyl}(quinolin-5-ylmethyl)amine
• Synonyms: 1-[2-(4-methyl-1,4-diazepan-1-yl)-3-pyridinyl]-N-(5-quinolinylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.924224
• LogD (pH = 7.4): 0.45351204
• Log P: 2.8056307
• Molar Refractivity: 111.3406 cm^3
• Polarizability: 43.91142 Å^3
• Polar Surface Area: 44.29 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: 1.55
• LOG S: -3.0
• Polar Surface Area: 44.29 Å^2
• Rotatable Bonds: 5