2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]quinazolin-2-yl}ethan-1-amine

• ChemBase ID: 452850
• Molecular Formular: C19H24N6
• Molecular Mass: 336.43406
• Monoisotopic Mass: 336.2062448
• SMILES: n1(nc(cc1C)C)C1CN(c2nc(nc3c2cccc3)CCN)CC1
• Canonical SMILES: NCCc1nc(N2CCC(C2)n2nc(cc2C)C)c2c(n1)cccc2
• InChI: InChI=1S/C19H24N6/c1-13-11-14(2)25(23-13)15-8-10-24(12-15)19-16-5-3-4-6-17(16)21-18(22-19)7-9-20/h3-6,11,15H,7-10,12,20H2,1-2H3
• InChIKey: GKXBWNWPQQDKFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]quinazolin-2-yl}ethan-1-amine
• IUPAC Traditional name: 2-{4-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]quinazolin-2-yl}ethanamine
• Synonyms: (2-{4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]quinazolin-2-yl}ethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.641437
• LogD (pH = 7.4): 0.5085053
• Log P: 2.5077198
• Molar Refractivity: 111.5263 cm^3
• Polarizability: 38.812973 Å^3
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.38
• LOG S: -1.82
• Polar Surface Area: 72.86 Å^2
• Rotatable Bonds: 4