2-(2-aminoethyl)-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]quinazolin-4-amine

• ChemBase ID: 713625
• Molecular Formular: C18H27N5
• Molecular Mass: 313.44048
• Monoisotopic Mass: 313.22664589
• SMILES: c1(nc(nc2c1cccc2)CCN)NC(CN1CCCC1)(C)C
• Canonical SMILES: NCCc1nc(NC(CN2CCCC2)(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C18H27N5/c1-18(2,13-23-11-5-6-12-23)22-17-14-7-3-4-8-15(14)20-16(21-17)9-10-19/h3-4,7-8H,5-6,9-13,19H2,1-2H3,(H,20,21,22)
• InChIKey: PVFDLLXEYHPMDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]quinazolin-4-amine
• IUPAC Traditional name: 2-(2-aminoethyl)-N-[2-methyl-1-(pyrrolidin-1-yl)propan-2-yl]quinazolin-4-amine
• Synonyms: 2-(2-aminoethyl)-N-(1,1-dimethyl-2-pyrrolidin-1-ylethyl)quinazolin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.43792
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.2856507
• LogD (pH = 7.4): -1.7667661
• Log P: 2.348357
• Molar Refractivity: 96.6084 cm^3
• Polarizability: 37.895164 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.75
• LOG S: -2.83
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 6