2-({4-[2-(ethylamino)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 440702
• Molecular Formular: C17H16N8O
• Molecular Mass: 348.36194
• Monoisotopic Mass: 348.14470717
• SMILES: c1(nnn(c1)Cc1[nH]c(=O)c2c(n1)cccc2)c1cnc(nc1)NCC
• Canonical SMILES: CCNc1ncc(cn1)c1nnn(c1)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C17H16N8O/c1-2-18-17-19-7-11(8-20-17)14-9-25(24-23-14)10-15-21-13-6-4-3-5-12(13)16(26)22-15/h3-9H,2,10H2,1H3,(H,18,19,20)(H,21,22,26)
• InChIKey: GZMNXLXHNTXPKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[2-(ethylamino)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-({4-[2-(ethylamino)pyrimidin-5-yl]-1,2,3-triazol-1-yl}methyl)-3H-quinazolin-4-one
• Synonyms: 2-({4-[2-(ethylamino)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}methyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.560101
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.1123929
• LogD (pH = 7.4): 1.1103164
• Log P: 1.112937
• Molar Refractivity: 110.4661 cm^3
• Polarizability: 36.347137 Å^3
• Polar Surface Area: 109.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.53
• LOG S: -2.19
• Polar Surface Area: 114.27 Å^2
• Rotatable Bonds: 5