2-{4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]quinazolin-2-yl}ethan-1-amine

• ChemBase ID: 630097
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: c12c(n[nH]c2CCN(c2nc(nc3c2cccc3)CCN)C1)C(C)C
• Canonical SMILES: NCCc1nc(N2CCc3c(C2)c(n[nH]3)C(C)C)c2c(n1)cccc2
• InChI: InChI=1S/C19H24N6/c1-12(2)18-14-11-25(10-8-16(14)23-24-18)19-13-5-3-4-6-15(13)21-17(22-19)7-9-20/h3-6,12H,7-11,20H2,1-2H3,(H,23,24)
• InChIKey: PNWHXXDQVDTMDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]quinazolin-2-yl}ethan-1-amine
• IUPAC Traditional name: 2-(4-{3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}quinazolin-2-yl)ethanamine
• Synonyms: 2-[4-(3-isopropyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)quinazolin-2-yl]ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.724653
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.031374075
• LogD (pH = 7.4): 1.1793461
• Log P: 3.178383
• Molar Refractivity: 101.6165 cm^3
• Polarizability: 38.889988 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.39
• LOG S: -2.69
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4