dimethyl(2-{[(3-methyl-1H-pyrazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amino}ethyl)amine

• ChemBase ID: 502309
• Molecular Formular: C15H24N4S
• Molecular Mass: 292.44286
• Monoisotopic Mass: 292.17216779
• SMILES: c1([nH]nc(c1)C)CN(Cc1c(ccs1)C)CCN(C)C
• Canonical SMILES: CN(CCN(Cc1sccc1C)Cc1[nH]nc(c1)C)C
• InChI: InChI=1S/C15H24N4S/c1-12-5-8-20-15(12)11-19(7-6-18(3)4)10-14-9-13(2)16-17-14/h5,8-9H,6-7,10-11H2,1-4H3,(H,16,17)
• InChIKey: OZRUVAVMNJSJSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{[(3-methyl-1H-pyrazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amino}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{[(5-methyl-2H-pyrazol-3-yl)methyl][(3-methylthiophen-2-yl)methyl]amino}ethyl)amine
• Synonyms: N,N-dimethyl-N'-[(3-methyl-1H-pyrazol-5-yl)methyl]-N'-[(3-methyl-2-thienyl)methyl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.608882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8446688
• LogD (pH = 7.4): 0.70976764
• Log P: 2.4396183
• Molar Refractivity: 87.3199 cm^3
• Polarizability: 32.99728 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.84
• LOG S: -2.75
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 7