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

• ChemBase ID: 349640
• Molecular Formular: C15H22N6
• Molecular Mass: 286.37538
• Monoisotopic Mass: 286.19059473
• SMILES: c1(nc(nc2c1CCCC2)N)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)Nc1nc(N)nc2c1CCCC2
• InChI: InChI=1S/C15H22N6/c1-3-11(13-8-9-17-21(13)2)18-14-10-6-4-5-7-12(10)19-15(16)20-14/h8-9,11H,3-7H2,1-2H3,(H3,16,18,19,20)
• InChIKey: SGHZJUFTDNFXFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.51869
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.5993188
• LogD (pH = 7.4): 1.9132068
• Log P: 2.304433
• Molar Refractivity: 97.2707 cm^3
• Polarizability: 30.983995 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.7
• LOG S: -3.34
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 4