2-(2-aminoethyl)-N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}quinazolin-4-amine

• ChemBase ID: 692859
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(nc(nc2c1cccc2)CCN)N(Cc1c(n2nccc2)cccc1)C
• Canonical SMILES: NCCc1nc2ccccc2c(n1)N(Cc1ccccc1n1cccn1)C
• InChI: InChI=1S/C21H22N6/c1-26(15-16-7-2-5-10-19(16)27-14-6-13-23-27)21-17-8-3-4-9-18(17)24-20(25-21)11-12-22/h2-10,13-14H,11-12,15,22H2,1H3
• InChIKey: QEAHLFAKHAATAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-methyl-N-{[2-(1H-pyrazol-1-yl)phenyl]methyl}quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-methyl-N-{[2-(pyrazol-1-yl)phenyl]methyl}quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-methyl-N-[2-(1H-pyrazol-1-yl)benzyl]quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6263362
• LogD (pH = 7.4): 1.7737066
• Log P: 3.772916
• Molar Refractivity: 109.2004 cm^3
• Polarizability: 42.737198 Å^3
• Polar Surface Area: 72.86 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: 3.09
• LOG S: -3.44
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 6