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

• ChemBase ID: 613676
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c1([nH]c(=O)c2c(n1)CCCC2)c1c(CN(Cc2cn(nc2)C(C)C)C)cccc1
• Canonical SMILES: CN(Cc1ccccc1c1nc2CCCCc2c(=O)[nH]1)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C23H29N5O/c1-16(2)28-14-17(12-24-28)13-27(3)15-18-8-4-5-9-19(18)22-25-21-11-7-6-10-20(21)23(29)26-22/h4-5,8-9,12,14,16H,6-7,10-11,13,15H2,1-3H3,(H,25,26,29)
• InChIKey: CCLMPQVTZJCHRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.028081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0944599
• LogD (pH = 7.4): 2.8011758
• Log P: 3.0874026
• Molar Refractivity: 128.7453 cm^3
• Polarizability: 44.176342 Å^3
• Polar Surface Area: 62.52 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: 2.64
• LOG S: -4.3
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 6