N4-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 425581
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c1(nc(nc2c1CCCC2)N)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: Nc1nc(N[C@H]2Cc3c([C@@H]2N)cccc3)c2c(n1)CCCC2
• InChI: InChI=1S/C17H21N5/c18-15-11-6-2-1-5-10(11)9-14(15)20-16-12-7-3-4-8-13(12)21-17(19)22-16/h1-2,5-6,14-15H,3-4,7-9,18H2,(H3,19,20,21,22)/t14-,15-/m0/s1
• InChIKey: IRZVAWKRTRRLBH-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.696009
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3072824
• LogD (pH = 7.4): 0.048296414
• Log P: 2.3799133
• Molar Refractivity: 90.1468 cm^3
• Polarizability: 33.130035 Å^3
• Polar Surface Area: 89.85 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: 3.12
• LOG S: -2.47
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 2