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

• ChemBase ID: 351908
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: [nH]1c(nc2c(c1=O)CCCC2)c1cc(CN(CCCn2nccc2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)c1nc2CCCCc2c(=O)[nH]1)CCCn1cccn1
• InChI: InChI=1S/C22H27N5O/c1-26(12-6-14-27-13-5-11-23-27)16-17-7-4-8-18(15-17)21-24-20-10-3-2-9-19(20)22(28)25-21/h4-5,7-8,11,13,15H,2-3,6,9-10,12,14,16H2,1H3,(H,24,25,28)
• InChIKey: VNFJRYKGFBMVGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.692137
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54538417
• LogD (pH = 7.4): 1.0165433
• Log P: 2.0890002
• Molar Refractivity: 123.9197 cm^3
• Polarizability: 42.337307 Å^3
• Polar Surface Area: 62.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -4.39
• Polar Surface Area: 66.81 Å^2
• Rotatable Bonds: 7