2-{2-[(pyrimidin-2-yl)amino]ethyl}-3,4-dihydroquinazolin-4-one

• ChemBase ID: 342255
• Molecular Formular: C14H13N5O
• Molecular Mass: 267.28592
• Monoisotopic Mass: 267.11201006
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNc1ncccn1
• Canonical SMILES: O=c1[nH]c(CCNc2ncccn2)nc2c1cccc2
• InChI: InChI=1S/C14H13N5O/c20-13-10-4-1-2-5-11(10)18-12(19-13)6-9-17-14-15-7-3-8-16-14/h1-5,7-8H,6,9H2,(H,15,16,17)(H,18,19,20)
• InChIKey: SWZNSCRZFBXJQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(pyrimidin-2-yl)amino]ethyl}-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-[2-(pyrimidin-2-ylamino)ethyl]-3H-quinazolin-4-one
• Synonyms: 2-[2-(2-pyrimidinylamino)ethyl]-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896234
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9075576
• LogD (pH = 7.4): 0.9119251
• Log P: 0.9130819
• Molar Refractivity: 78.3923 cm^3
• Polarizability: 27.621132 Å^3
• Polar Surface Area: 79.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.76
• LOG S: -1.8
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 4