N4-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 592969
• Molecular Formular: C13H18N6S
• Molecular Mass: 290.38722
• Monoisotopic Mass: 290.13136561
• SMILES: n1c(c2c(nc1N)CCCC2)NCCc1nc(sc1)N
• Canonical SMILES: Nc1nc(NCCc2csc(n2)N)c2c(n1)CCCC2
• InChI: InChI=1S/C13H18N6S/c14-12-18-10-4-2-1-3-9(10)11(19-12)16-6-5-8-7-20-13(15)17-8/h7H,1-6H2,(H2,15,17)(H3,14,16,18,19)
• InChIKey: IKTKMSDFYSZZIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.86874
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.03400801
• LogD (pH = 7.4): 1.4143898
• Log P: 1.850076
• Molar Refractivity: 83.1063 cm^3
• Polarizability: 29.438084 Å^3
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.6
• LOG S: -3.46
• Polar Surface Area: 102.74 Å^2
• Rotatable Bonds: 4