N4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N4-methyl-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 618457
• Molecular Formular: C16H24N6
• Molecular Mass: 300.40196
• Monoisotopic Mass: 300.2062448
• SMILES: c1(nc(nc2c1CCCC2)N)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: Nc1nc2CCCCc2c(n1)N(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C16H24N6/c1-10-12(11(2)21-20-10)8-9-22(3)15-13-6-4-5-7-14(13)18-16(17)19-15/h4-9H2,1-3H3,(H,20,21)(H2,17,18,19)
• InChIKey: JUGMQQSGLFGZCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 3.49
• LOG S: -4.28
• Polar Surface Area: 83.72 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 16.257803
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8746646
• LogD (pH = 7.4): 2.1947014
• Log P: 2.5765169
• Molar Refractivity: 91.9654 cm^3
• Polarizability: 32.67099 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4