(1S,2S)-N2-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,3-dihydro-1H-indene-1,2-diamine

• ChemBase ID: 375709
• Molecular Formular: C16H18N6
• Molecular Mass: 294.35432
• Monoisotopic Mass: 294.15929461
• SMILES: c12c(c(nc(n1)C)N[C@@H]1[C@H](c3c(C1)cccc3)N)cnn2C
• Canonical SMILES: Cc1nc(N[C@H]2Cc3c([C@@H]2N)cccc3)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H18N6/c1-9-19-15(12-8-18-22(2)16(12)20-9)21-13-7-10-5-3-4-6-11(10)14(13)17/h3-6,8,13-14H,7,17H2,1-2H3,(H,19,20,21)/t13-,14-/m0/s1
• InChIKey: LIWFYFHPGZEVKD-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-N2-{1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-2,3-dihydro-1H-indene-1,2-diamine
• IUPAC Traditional name: (1S,2S)-N2-{1,6-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}-2,3-dihydro-1H-indene-1,2-diamine
• Synonyms: (1S,2S)-N~2~-(1,6-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)indane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.190489
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.5210272
• LogD (pH = 7.4): -0.32759735
• Log P: 1.6097951
• Molar Refractivity: 98.2501 cm^3
• Polarizability: 32.688072 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.09
• LOG S: -1.99
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 2