N4-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 778268
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: n1c(cc(nc1N)C(C)C)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: Nc1nc(cc(n1)C(C)C)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C16H21N5/c1-9(2)12-8-14(21-16(18)20-12)19-13-7-10-5-3-4-6-11(10)15(13)17/h3-6,8-9,13,15H,7,17H2,1-2H3,(H3,18,19,20,21)/t13-,15-/m0/s1
• InChIKey: BSBIBOFSSQCOOW-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-6-isopropylpyrimidine-2,4-diamine
• Synonyms: N~4~-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-6-isopropylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.984325
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3168206
• LogD (pH = 7.4): -0.006987799
• Log P: 2.4286354
• Molar Refractivity: 86.8813 cm^3
• Polarizability: 32.0964 Å^3
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.77
• LOG S: -1.95
• Polar Surface Area: 89.85 Å^2
• Rotatable Bonds: 3