(1S,2S)-N2-{1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}-2,3-dihydro-1H-indene-1,2-diamine

• ChemBase ID: 439310
• Molecular Formular: C22H31N5
• Molecular Mass: 365.51504
• Monoisotopic Mass: 365.25794602
• SMILES: n1c(N2CCC(N[C@@H]3[C@H](c4c(C3)cccc4)N)CC2)cc(nc1C(C)C)C
• Canonical SMILES: Cc1cc(nc(n1)C(C)C)N1CCC(CC1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C22H31N5/c1-14(2)22-24-15(3)12-20(26-22)27-10-8-17(9-11-27)25-19-13-16-6-4-5-7-18(16)21(19)23/h4-7,12,14,17,19,21,25H,8-11,13,23H2,1-3H3/t19-,21-/m0/s1
• InChIKey: DRQPQZADJJQOOJ-FPOVZHCZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S)-N2-{1-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]piperidin-4-yl}-2,3-dihydro-1H-indene-1,2-diamine
• IUPAC Traditional name: (1S,2S)-N2-[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]-2,3-dihydro-1H-indene-1,2-diamine
• Synonyms: (1S,2S)-N~2~-[1-(2-isopropyl-6-methylpyrimidin-4-yl)piperidin-4-yl]indane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.226087
• LogD (pH = 7.4): 1.0306314
• Log P: 3.4762285
• Molar Refractivity: 111.2505 cm^3
• Polarizability: 42.74435 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.5
• LOG S: -2.99
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4