1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase ID: 635352
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: c1(nc(nc2c1CCCC2)N)N1CC(c2c(C)cccc2)(CC1)O
• Canonical SMILES: Nc1nc(N2CCC(C2)(O)c2ccccc2C)c2c(n1)CCCC2
• InChI: InChI=1S/C19H24N4O/c1-13-6-2-4-8-15(13)19(24)10-11-23(12-19)17-14-7-3-5-9-16(14)21-18(20)22-17/h2,4,6,8,24H,3,5,7,9-12H2,1H3,(H2,20,21,22)
• InChIKey: JMLJJZIKBNNSFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-3-(2-methylphenyl)pyrrolidin-3-ol
• Synonyms: 1-(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)-3-(2-methylphenyl)pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.662732
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6735294
• LogD (pH = 7.4): 2.9967208
• Log P: 3.34803
• Molar Refractivity: 97.5715 cm^3
• Polarizability: 35.903904 Å^3
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -4.61
• Polar Surface Area: 75.27 Å^2
• Rotatable Bonds: 2