N2,N2-dimethyl-N5-[(5-methylthiophen-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine

• ChemBase ID: 357680
• Molecular Formular: C16H22N4S
• Molecular Mass: 302.43768
• Monoisotopic Mass: 302.15651772
• SMILES: c1(nc2c(cn1)C(NCc1sc(cc1)C)CCC2)N(C)C
• Canonical SMILES: Cc1ccc(s1)CNC1CCCc2c1cnc(n2)N(C)C
• InChI: InChI=1S/C16H22N4S/c1-11-7-8-12(21-11)9-17-14-5-4-6-15-13(14)10-18-16(19-15)20(2)3/h7-8,10,14,17H,4-6,9H2,1-3H3
• InChIKey: BJPYOBPXKUMATP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2,N2-dimethyl-N5-[(5-methylthiophen-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• IUPAC Traditional name: N2,N2-dimethyl-N5-[(5-methylthiophen-2-yl)methyl]-5,6,7,8-tetrahydroquinazoline-2,5-diamine
• Synonyms: N~2~,N~2~-dimethyl-N~5~-[(5-methyl-2-thienyl)methyl]-5,6,7,8-tetrahydro-2,5-quinazolinediamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7644093
• LogD (pH = 7.4): 2.4498184
• Log P: 3.5408382
• Molar Refractivity: 88.6617 cm^3
• Polarizability: 33.287254 Å^3
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.24
• LOG S: -4.12
• Polar Surface Area: 41.05 Å^2
• Rotatable Bonds: 3