2-[3-({methyl[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase ID: 420507
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: [nH]1c(nc2c(c1=O)CCCC2)c1cc(CN(Cc2[nH]c(=O)[nH]n2)C)ccc1
• Canonical SMILES: CN(Cc1n[nH]c(=O)[nH]1)Cc1cccc(c1)c1nc2CCCCc2c(=O)[nH]1
• InChI: InChI=1S/C19H22N6O2/c1-25(11-16-21-19(27)24-23-16)10-12-5-4-6-13(9-12)17-20-15-8-3-2-7-14(15)18(26)22-17/h4-6,9H,2-3,7-8,10-11H2,1H3,(H,20,22,26)(H2,21,23,24,27)
• InChIKey: WVOHMCFFEOSDGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-({methyl[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]-3,4,5,6,7,8-hexahydroquinazolin-4-one
• IUPAC Traditional name: 2-[3-({methyl[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]-5,6,7,8-tetrahydro-3H-quinazolin-4-one
• Synonyms: 2-[3-({methyl[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]amino}methyl)phenyl]-5,6,7,8-tetrahydro-4(3H)-quinazolinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.325922
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.74012214
• LogD (pH = 7.4): 1.4521385
• Log P: 1.5289462
• Molar Refractivity: 102.6684 cm^3
• Polarizability: 38.37486 Å^3
• Polar Surface Area: 98.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.19
• LOG S: -2.89
• Polar Surface Area: 110.53 Å^2
• Rotatable Bonds: 5