2-amino-4-{[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]amino}quinazoline-6-carboxylic acid

• ChemBase ID: 822820
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NCC(N1CCCC1)c1occc1
• Canonical SMILES: Nc1nc(NCC(c2ccco2)N2CCCC2)c2c(n1)ccc(c2)C(=O)O
• InChI: InChI=1S/C19H21N5O3/c20-19-22-14-6-5-12(18(25)26)10-13(14)17(23-19)21-11-15(16-4-3-9-27-16)24-7-1-2-8-24/h3-6,9-10,15H,1-2,7-8,11H2,(H,25,26)(H3,20,21,22,23)
• InChIKey: WRSABTXNUIWRHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-{[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]amino}quinazoline-6-carboxylic acid
• IUPAC Traditional name: 2-amino-4-{[2-(furan-2-yl)-2-(pyrrolidin-1-yl)ethyl]amino}quinazoline-6-carboxylic acid
• Synonyms: 2-amino-4-{[2-(2-furyl)-2-pyrrolidin-1-ylethyl]amino}quinazoline-6-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.007165
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -1.7117518
• LogD (pH = 7.4): -0.5572373
• Log P: -0.53413236
• Molar Refractivity: 103.4442 cm^3
• Polarizability: 38.95301 Å^3
• Polar Surface Area: 117.51 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 1.27
• LOG S: -2.96
• Polar Surface Area: 117.51 Å^2
• Rotatable Bonds: 6