6-chloro-8-methyl-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)-3,4-dihydroquinazolin-4-one

• ChemBase ID: 432362
• Molecular Formular: C11H9ClN6O
• Molecular Mass: 276.68176
• Monoisotopic Mass: 276.05263662
• SMILES: c12c(=O)n(cnc1c(cc(c2)Cl)C)Cc1nnn[nH]1
• Canonical SMILES: Clc1cc(C)c2c(c1)c(=O)n(cn2)Cc1nnn[nH]1
• InChI: InChI=1S/C11H9ClN6O/c1-6-2-7(12)3-8-10(6)13-5-18(11(8)19)4-9-14-16-17-15-9/h2-3,5H,4H2,1H3,(H,14,15,16,17)
• InChIKey: OHIAQXXGCDCGFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-8-methyl-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-chloro-8-methyl-3-(1H-1,2,3,4-tetrazol-5-ylmethyl)quinazolin-4-one
• Synonyms: 6-chloro-8-methyl-3-(1H-tetrazol-5-ylmethyl)quinazolin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1003265
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09006825
• LogD (pH = 7.4): -0.48384625
• Log P: 0.9414901
• Molar Refractivity: 73.8423 cm^3
• Polarizability: 25.257927 Å^3
• Polar Surface Area: 87.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -2.78
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 2