N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine

• ChemBase ID: 550383
• Molecular Formular: C18H18N4O
• Molecular Mass: 306.36172
• Monoisotopic Mass: 306.14806122
• SMILES: n1(c2ncccn2)c(ccc1)CNC1Cc2c(OC1)cccc2
• Canonical SMILES: c1cnc(nc1)n1cccc1CNC1COc2c(C1)cccc2
• InChI: InChI=1S/C18H18N4O/c1-2-7-17-14(5-1)11-15(13-23-17)21-12-16-6-3-10-22(16)18-19-8-4-9-20-18/h1-10,15,21H,11-13H2
• InChIKey: WEWJNEZZZYNDQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• IUPAC Traditional name: N-{[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-amine
• Synonyms: 3,4-dihydro-2H-chromen-3-yl{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.07159408
• LogD (pH = 7.4): 1.4713545
• Log P: 2.9120953
• Molar Refractivity: 99.0782 cm^3
• Polarizability: 34.213295 Å^3
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.26
• LOG S: -3.09
• Polar Surface Area: 51.97 Å^2
• Rotatable Bonds: 4