2-{4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]quinazolin-2-yl}ethan-1-amine

• ChemBase ID: 490567
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: c1(N2C(C=CC2)C(C)C)nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc2ccccc2c(n1)N1CC=CC1C(C)C
• InChI: InChI=1S/C17H22N4/c1-12(2)15-8-5-11-21(15)17-13-6-3-4-7-14(13)19-16(20-17)9-10-18/h3-8,12,15H,9-11,18H2,1-2H3
• InChIKey: VHPJBEGRYQIVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(propan-2-yl)-2,5-dihydro-1H-pyrrol-1-yl]quinazolin-2-yl}ethan-1-amine
• IUPAC Traditional name: 2-[4-(2-isopropyl-2,5-dihydropyrrol-1-yl)quinazolin-2-yl]ethanamine
• Synonyms: 2-[4-(2-isopropyl-2,5-dihydro-1H-pyrrol-1-yl)quinazolin-2-yl]ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.56140125
• LogD (pH = 7.4): 1.7071967
• Log P: 3.7058907
• Molar Refractivity: 87.9901 cm^3
• Polarizability: 34.295715 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.07
• LOG S: -2.87
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 4