5-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

• ChemBase ID: 535101
• Molecular Formular: C20H29N5
• Molecular Mass: 339.47776
• Monoisotopic Mass: 339.24229595
• SMILES: [C@@H]1([C@@H](CN(C1)Cc1cnc(nc1)N(C)C)N(C)C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)[C@@H]1CN(C[C@H]1N(C)C)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C20H29N5/c1-15-6-8-17(9-7-15)18-13-25(14-19(18)23(2)3)12-16-10-21-20(22-11-16)24(4)5/h6-11,18-19H,12-14H2,1-5H3/t18-,19+/m0/s1
• InChIKey: PHDJIBAIIRTNDR-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• IUPAC Traditional name: 5-{[(3S,4R)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine
• Synonyms: 5-{[(3S*,4R*)-3-(dimethylamino)-4-(4-methylphenyl)pyrrolidin-1-yl]methyl}-N,N-dimethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5981005
• LogD (pH = 7.4): 0.9186317
• Log P: 2.8713574
• Molar Refractivity: 105.7779 cm^3
• Polarizability: 39.873356 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.28
• LOG S: -2.62
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 5