N4-{3-[(pyridin-3-yl)amino]propyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 736699
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: n1c(c2c(nc1N)CCCC2)NCCCNc1cnccc1
• Canonical SMILES: Nc1nc(NCCCNc2cccnc2)c2c(n1)CCCC2
• InChI: InChI=1S/C16H22N6/c17-16-21-14-7-2-1-6-13(14)15(22-16)20-10-4-9-19-12-5-3-8-18-11-12/h3,5,8,11,19H,1-2,4,6-7,9-10H2,(H3,17,20,21,22)
• InChIKey: MBCWPSSLRZKDKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{3-[(pyridin-3-yl)amino]propyl}-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• IUPAC Traditional name: N4-[3-(pyridin-3-ylamino)propyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine
• Synonyms: N~4~-[3-(pyridin-3-ylamino)propyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.717848
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6338487
• LogD (pH = 7.4): 0.9669959
• Log P: 1.4097877
• Molar Refractivity: 91.9257 cm^3
• Polarizability: 32.65633 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.96
• LOG S: -3.13
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6