4-({4-[(3-methoxypropyl)amino]-6-methylquinazolin-2-yl}methyl)piperazine-1-carbaldehyde

• ChemBase ID: 530750
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1c(c2c(nc1CN1CCN(C=O)CC1)ccc(c2)C)NCCCOC
• Canonical SMILES: COCCCNc1nc(CN2CCN(CC2)C=O)nc2c1cc(C)cc2
• InChI: InChI=1S/C19H27N5O2/c1-15-4-5-17-16(12-15)19(20-6-3-11-26-2)22-18(21-17)13-23-7-9-24(14-25)10-8-23/h4-5,12,14H,3,6-11,13H2,1-2H3,(H,20,21,22)
• InChIKey: DVJDHQHHUGAIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[(3-methoxypropyl)amino]-6-methylquinazolin-2-yl}methyl)piperazine-1-carbaldehyde
• IUPAC Traditional name: 4-({4-[(3-methoxypropyl)amino]-6-methylquinazolin-2-yl}methyl)piperazine-1-carbaldehyde
• Synonyms: 4-({4-[(3-methoxypropyl)amino]-6-methyl-2-quinazolinyl}methyl)-1-piperazinecarbaldehyde

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 1.7
• LOG S: -1.93

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4709525
• LogD (pH = 7.4): 1.5530509
• Log P: 1.5542045
• Molar Refractivity: 104.1421 cm^3
• Polarizability: 40.058743 Å^3
• Polar Surface Area: 70.59 Å^2