N-[2-(dimethylamino)ethyl]-2-methyl-N-[(3-methylthiophen-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine

• ChemBase ID: 782577
• Molecular Formular: C16H21N5OS
• Molecular Mass: 331.43584
• Monoisotopic Mass: 331.14668132
• SMILES: c12nc(oc1ncnc2N(Cc1c(ccs1)C)CCN(C)C)C
• Canonical SMILES: CN(CCN(c1ncnc2c1nc(o2)C)Cc1sccc1C)C
• InChI: InChI=1S/C16H21N5OS/c1-11-5-8-23-13(11)9-21(7-6-20(3)4)15-14-16(18-10-17-15)22-12(2)19-14/h5,8,10H,6-7,9H2,1-4H3
• InChIKey: RQYYPRQPAOPDOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethylamino)ethyl]-2-methyl-N-[(3-methylthiophen-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• IUPAC Traditional name: N-[2-(dimethylamino)ethyl]-2-methyl-N-[(3-methylthiophen-2-yl)methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
• Synonyms: N,N-dimethyl-N'-(2-methyl[1,3]oxazolo[5,4-d]pyrimidin-7-yl)-N'-[(3-methyl-2-thienyl)methyl]ethane-1,2-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.19738556
• LogD (pH = 7.4): 1.5331229
• Log P: 2.7588036
• Molar Refractivity: 93.0856 cm^3
• Polarizability: 35.031742 Å^3
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.87
• LOG S: -3.06
• Polar Surface Area: 58.29 Å^2
• Rotatable Bonds: 6