(1S,2S)-N2-(trimethylpyrimidin-4-yl)-2,3-dihydro-1H-indene-1,2-diamine

• ChemBase ID: 579395
• Molecular Formular: C16H20N4
• Molecular Mass: 268.3568
• Monoisotopic Mass: 268.16879666
• SMILES: c1(nc(nc(c1C)C)C)N[C@@H]1[C@H](c2c(C1)cccc2)N
• Canonical SMILES: Cc1nc(N[C@H]2Cc3c([C@@H]2N)cccc3)c(c(n1)C)C
• InChI: InChI=1S/C16H20N4/c1-9-10(2)18-11(3)19-16(9)20-14-8-12-6-4-5-7-13(12)15(14)17/h4-7,14-15H,8,17H2,1-3H3,(H,18,19,20)/t14-,15-/m0/s1
• InChIKey: SXZVDKPQMUHKMI-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-N2-(trimethylpyrimidin-4-yl)-2,3-dihydro-1H-indene-1,2-diamine
• IUPAC Traditional name: (1S,2S)-N2-(trimethylpyrimidin-4-yl)-2,3-dihydro-1H-indene-1,2-diamine
• Synonyms: (1S,2S)-N~2~-(2,5,6-trimethylpyrimidin-4-yl)indane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.321795
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9307842
• LogD (pH = 7.4): 0.47397643
• Log P: 2.5184052
• Molar Refractivity: 82.6991 cm^3
• Polarizability: 30.80956 Å^3
• Polar Surface Area: 63.83 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: 2.52
• LOG S: -2.05
• Polar Surface Area: 63.83 Å^2
• Rotatable Bonds: 2