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

• ChemBase ID: 319578
• Molecular Formular: C22H31N5
• Molecular Mass: 365.51504
• Monoisotopic Mass: 365.25794602
• SMILES: c1(nc(nc(c1)CCC)C)N1CCC(N[C@@H]2[C@H](c3c(C2)cccc3)N)CC1
• Canonical SMILES: CCCc1nc(C)nc(c1)N1CCC(CC1)N[C@H]1Cc2c([C@@H]1N)cccc2
• InChI: InChI=1S/C22H31N5/c1-3-6-18-14-21(25-15(2)24-18)27-11-9-17(10-12-27)26-20-13-16-7-4-5-8-19(16)22(20)23/h4-5,7-8,14,17,20,22,26H,3,6,9-13,23H2,1-2H3/t20-,22-/m0/s1
• InChIKey: DOHPLKVAIWSURE-UNMCSNQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.4655392
• LogD (pH = 7.4): 0.88844883
• Log P: 3.3598063
• Molar Refractivity: 111.277 cm^3
• Polarizability: 42.744576 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -3.15
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 5