N4-[3-(1H-imidazol-1-yl)propyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 577168
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: n1c(c2c(nc1N)CCCC2)NCCCn1cncc1
• Canonical SMILES: Nc1nc(NCCCn2cncc2)c2c(n1)CCCC2
• InChI: InChI=1S/C14H20N6/c15-14-18-12-5-2-1-4-11(12)13(19-14)17-6-3-8-20-9-7-16-10-20/h7,9-10H,1-6,8H2,(H3,15,17,18,19)
• InChIKey: ZBCQJFKPRKBJLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.717833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0073466
• LogD (pH = 7.4): 0.7548813
• Log P: 1.259888
• Molar Refractivity: 81.7403 cm^3
• Polarizability: 29.155207 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.25
• LOG S: -3.09
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5