(1R,2S)-1-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-2,3-dihydro-1H-inden-2-ol

• ChemBase ID: 346791
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: c1(nc(nc2c1CCCC2)N)N[C@@H]1c2c(C[C@@H]1O)cccc2
• Canonical SMILES: O[C@H]1Cc2c([C@H]1Nc1nc(N)nc3c1CCCC3)cccc2
• InChI: InChI=1S/C17H20N4O/c18-17-19-13-8-4-3-7-12(13)16(21-17)20-15-11-6-2-1-5-10(11)9-14(15)22/h1-2,5-6,14-15,22H,3-4,7-9H2,(H3,18,19,20,21)/t14-,15+/m0/s1
• InChIKey: DJZHUTMZKNABGQ-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S)-1-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-2,3-dihydro-1H-inden-2-ol
• IUPAC Traditional name: (1R,2S)-1-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-2,3-dihydro-1H-inden-2-ol
• Synonyms: (1R,2S)-1-[(2-amino-5,6,7,8-tetrahydroquinazolin-4-yl)amino]indan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35804
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.78657377
• LogD (pH = 7.4): 2.102263
• Log P: 2.4867952
• Molar Refractivity: 88.4893 cm^3
• Polarizability: 32.22135 Å^3
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.13
• LOG S: -3.24
• Polar Surface Area: 84.06 Å^2
• Rotatable Bonds: 2