methyl (2S,3S)-3-methyl-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)pentanoate

• ChemBase ID: 321989
• Molecular Formular: C19H25N3O2
• Molecular Mass: 327.4207
• Monoisotopic Mass: 327.19467706
• SMILES: c1(ncc(cn1)CN[C@H](C(=O)OC)[C@H](CC)C)c1cc(ccc1)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NCc1cnc(nc1)c1cccc(c1)C)C
• InChI: InChI=1S/C19H25N3O2/c1-5-14(3)17(19(23)24-4)20-10-15-11-21-18(22-12-15)16-8-6-7-13(2)9-16/h6-9,11-12,14,17,20H,5,10H2,1-4H3/t14-,17-/m0/s1
• InChIKey: XHTOWULZIOUMJL-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-3-methyl-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)pentanoate
• IUPAC Traditional name: methyl (2S,3S)-3-methyl-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)pentanoate
• Synonyms: methyl (2S,3S)-3-methyl-2-({[2-(3-methylphenyl)pyrimidin-5-yl]methyl}amino)pentanoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.445388
• LogD (pH = 7.4): 3.8424394
• Log P: 3.8508024
• Molar Refractivity: 105.3668 cm^3
• Polarizability: 37.6068 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.6
• LOG S: -3.66
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 8