1-{[2-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase ID: 449590
• Molecular Formular: C21H21N5O
• Molecular Mass: 359.42434
• Monoisotopic Mass: 359.17461032
• SMILES: N1(C(=O)CCC1)Cc1c(CNc2nc(c3cnccc3)ccn2)cccc1
• Canonical SMILES: O=C1CCCN1Cc1ccccc1CNc1nccc(n1)c1cccnc1
• InChI: InChI=1S/C21H21N5O/c27-20-8-4-12-26(20)15-18-6-2-1-5-16(18)14-24-21-23-11-9-19(25-21)17-7-3-10-22-13-17/h1-3,5-7,9-11,13H,4,8,12,14-15H2,(H,23,24,25)
• InChIKey: VSUXMIXXGICDQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 1-{[2-({[4-(pyridin-3-yl)pyrimidin-2-yl]amino}methyl)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 1-[2-({[4-(3-pyridinyl)-2-pyrimidinyl]amino}methyl)benzyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.546972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1101391
• LogD (pH = 7.4): 2.1361291
• Log P: 2.13647
• Molar Refractivity: 105.7912 cm^3
• Polarizability: 40.86268 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.66
• LOG S: -3.54
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6