2-[4-({methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino}methyl)phenyl]-3,4,5,6,7,8-hexahydroquinazolin-4-one

• ChemBase ID: 854100
• Molecular Formular: C22H26N4OS
• Molecular Mass: 394.53304
• Monoisotopic Mass: 394.18273247
• SMILES: [nH]1c(nc2c(c1=O)CCCC2)c1ccc(CN(CCc2c(ncs2)C)C)cc1
• Canonical SMILES: CN(Cc1ccc(cc1)c1nc2CCCCc2c(=O)[nH]1)CCc1scnc1C
• InChI: InChI=1S/C22H26N4OS/c1-15-20(28-14-23-15)11-12-26(2)13-16-7-9-17(10-8-16)21-24-19-6-4-3-5-18(19)22(27)25-21/h7-10,14H,3-6,11-13H2,1-2H3,(H,24,25,27)
• InChIKey: AIUSMYRKGVVVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.26693
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.18074265
• LogD (pH = 7.4): 1.8130037
• Log P: 2.832695
• Molar Refractivity: 115.1239 cm^3
• Polarizability: 43.2156 Å^3
• Polar Surface Area: 57.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.1
• LOG S: -4.73
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6