2-[({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}(methyl)amino)methyl]-3,4-dihydroquinazolin-4-one

• ChemBase ID: 711635
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(c1c2c(ncn1)CCC2)C
• Canonical SMILES: CN(c1ncnc2c1CCC2)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H17N5O/c1-22(16-11-6-4-8-13(11)18-10-19-16)9-15-20-14-7-3-2-5-12(14)17(23)21-15/h2-3,5,7,10H,4,6,8-9H2,1H3,(H,20,21,23)
• InChIKey: XUMHGJXTKIWLDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}(methyl)amino)methyl]-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-({5H,6H,7H-cyclopenta[d]pyrimidin-4-yl(methyl)amino}methyl)-3H-quinazolin-4-one
• Synonyms: 2-{[6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl(methyl)amino]methyl}-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6497
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8035569
• LogD (pH = 7.4): 2.1008945
• Log P: 2.1086078
• Molar Refractivity: 90.7526 cm^3
• Polarizability: 32.253006 Å^3
• Polar Surface Area: 70.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.89
• LOG S: -3.06
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3