4-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 473960
• Molecular Formular: C14H18N6S
• Molecular Mass: 302.39792
• Monoisotopic Mass: 302.13136561
• SMILES: c1(nc(nc2c1CCCC2)N)N1Cc2c(nc(s2)N)CC1
• Canonical SMILES: Nc1nc(N2CCc3c(C2)sc(n3)N)c2c(n1)CCCC2
• InChI: InChI=1S/C14H18N6S/c15-13-17-9-4-2-1-3-8(9)12(19-13)20-6-5-10-11(7-20)21-14(16)18-10/h1-7H2,(H2,16,18)(H2,15,17,19)
• InChIKey: ZUSWQNPILSHWQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-amino-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: 4-{2-amino-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-5-yl}-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: 4-(2-amino-6,7-dihydro[1,3]thiazolo[5,4-c]pyridin-5(4H)-yl)-5,6,7,8-tetrahydroquinazolin-2-amine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 16.702919
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.66691923
• LogD (pH = 7.4): 2.0283473
• Log P: 2.3690083
• Molar Refractivity: 85.6798 cm^3
• Polarizability: 30.553139 Å^3
• Polar Surface Area: 93.95 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 1
• H Acceptors: 3
• H Donor: 2
• Log P: 1.94
• LOG S: -3.71
• Polar Surface Area: 93.95 Å^2