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

• ChemBase ID: 634984
• Molecular Formular: C15H19N5O2
• Molecular Mass: 301.34366
• Monoisotopic Mass: 301.15387487
• SMILES: n1c(c2c(nc1N)ccc(c2)C(=O)O)NCCN1CCCC1
• Canonical SMILES: OC(=O)c1ccc2c(c1)c(NCCN1CCCC1)nc(n2)N
• InChI: InChI=1S/C15H19N5O2/c16-15-18-12-4-3-10(14(21)22)9-11(12)13(19-15)17-5-8-20-6-1-2-7-20/h3-4,9H,1-2,5-8H2,(H,21,22)(H3,16,17,18,19)
• InChIKey: UMEVQPBYQDWCMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0001388
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -2.4562547
• LogD (pH = 7.4): -1.3807786
• Log P: -1.3511
• Molar Refractivity: 86.7705 cm^3
• Polarizability: 32.491592 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.58
• LOG S: -1.89
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 5