6,7-dimethyl-4-[({3-[(pyridin-3-yl)amino]propyl}amino)methyl]-2H-chromen-2-one

• ChemBase ID: 386368
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c12c(c(cc(=O)o1)CNCCCNc1cnccc1)cc(c(c2)C)C
• Canonical SMILES: O=c1cc(CNCCCNc2cccnc2)c2c(o1)cc(c(c2)C)C
• InChI: InChI=1S/C20H23N3O2/c1-14-9-18-16(11-20(24)25-19(18)10-15(14)2)12-21-7-4-8-23-17-5-3-6-22-13-17/h3,5-6,9-11,13,21,23H,4,7-8,12H2,1-2H3
• InChIKey: ZXOMMXPTFNNAGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethyl-4-[({3-[(pyridin-3-yl)amino]propyl}amino)methyl]-2H-chromen-2-one
• IUPAC Traditional name: 6,7-dimethyl-4-({[3-(pyridin-3-ylamino)propyl]amino}methyl)chromen-2-one
• Synonyms: 6,7-dimethyl-4-({[3-(pyridin-3-ylamino)propyl]amino}methyl)-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0143621
• LogD (pH = 7.4): 0.8393799
• Log P: 2.2713108
• Molar Refractivity: 101.1111 cm^3
• Polarizability: 37.956768 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.22
• LOG S: -3.4
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 7