(1S,2S)-N2-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2,3-dihydro-1H-indene-1,2-diamine

• ChemBase ID: 635388
• Molecular Formular: C16H17N5
• Molecular Mass: 279.33968
• Monoisotopic Mass: 279.14839557
• SMILES: c1(n2c(nc(c1)C)ccn2)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: Cc1cc(N[C@H]2Cc3c([C@@H]2N)cccc3)n2c(n1)ccn2
• InChI: InChI=1S/C16H17N5/c1-10-8-15(21-14(19-10)6-7-18-21)20-13-9-11-4-2-3-5-12(11)16(13)17/h2-8,13,16,20H,9,17H2,1H3/t13-,16-/m0/s1
• InChIKey: GGSRFEJGAWDNTR-BBRMVZONSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-N2-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2,3-dihydro-1H-indene-1,2-diamine
• IUPAC Traditional name: (1S,2S)-N2-{5-methylpyrazolo[1,5-a]pyrimidin-7-yl}-2,3-dihydro-1H-indene-1,2-diamine
• Synonyms: (1S,2S)-N~2~-(5-methylpyrazolo[1,5-a]pyrimidin-7-yl)-1,2-indanediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.5390913
• LogD (pH = 7.4): -0.4926723
• Log P: 1.4333239
• Molar Refractivity: 93.0246 cm^3
• Polarizability: 31.120386 Å^3
• Polar Surface Area: 68.24 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: 1.91
• LOG S: -1.86
• Polar Surface Area: 68.24 Å^2
• Rotatable Bonds: 2