(3-{[(2S,5R)-5-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)oxolan-2-yl]methyl}phenyl)methanamine

• ChemBase ID: 640200
• Molecular Formular: C20H30N4O
• Molecular Mass: 342.4784
• Monoisotopic Mass: 342.2419616
• SMILES: c1(cn(nc1)C)CN(C[C@@H]1O[C@H](Cc2cc(CN)ccc2)CC1)CC
• Canonical SMILES: CCN(Cc1cnn(c1)C)C[C@H]1CC[C@H](O1)Cc1cccc(c1)CN
• InChI: InChI=1S/C20H30N4O/c1-3-24(14-18-12-22-23(2)13-18)15-20-8-7-19(25-20)10-16-5-4-6-17(9-16)11-21/h4-6,9,12-13,19-20H,3,7-8,10-11,14-15,21H2,1-2H3/t19-,20+/m0/s1
• InChIKey: BUKXBDSQRSDWLJ-VQTJNVASSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-{[(2S,5R)-5-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)oxolan-2-yl]methyl}phenyl)methanamine
• IUPAC Traditional name: (3-{[(2S,5R)-5-({ethyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)oxolan-2-yl]methyl}phenyl)methanamine
• Synonyms: ({(2R*,5S*)-5-[3-(aminomethyl)benzyl]tetrahydrofuran-2-yl}methyl)ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.2412734
• LogD (pH = 7.4): -0.5518315
• Log P: 2.3165696
• Molar Refractivity: 114.0186 cm^3
• Polarizability: 39.849525 Å^3
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.42
• LOG S: -1.9
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 8