N-[(3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 865532
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: c1(ncc(CN2C[C@H]([C@H](NC(=O)C)C2)c2ccc(cc2)OC)cn1)N(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN(C[C@H]1NC(=O)C)Cc1cnc(nc1)N(C)C
• InChI: InChI=1S/C20H27N5O2/c1-14(26)23-19-13-25(11-15-9-21-20(22-10-15)24(2)3)12-18(19)16-5-7-17(27-4)8-6-16/h5-10,18-19H,11-13H2,1-4H3,(H,23,26)/t18-,19+/m0/s1
• InChIKey: WPUDFXFDPYEIQK-RBUKOAKNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-{[2-(dimethylamino)pyrimidin-5-yl]methyl}-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-{[2-(dimethylamino)-5-pyrimidinyl]methyl}-4-(4-methoxyphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0300045
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.9439702
• LogD (pH = 7.4): 0.75094575
• Log P: 1.203483
• Molar Refractivity: 106.5744 cm^3
• Polarizability: 40.366154 Å^3
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.42
• LOG S: -3.11
• Polar Surface Area: 70.59 Å^2
• Rotatable Bonds: 6