4-[3-(1H-pyrazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 574840
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: c1(nc(nc2c1CCCC2)N)N1CC(c2n[nH]cc2)CCC1
• Canonical SMILES: Nc1nc(N2CCCC(C2)c2n[nH]cc2)c2c(n1)CCCC2
• InChI: InChI=1S/C16H22N6/c17-16-19-14-6-2-1-5-12(14)15(20-16)22-9-3-4-11(10-22)13-7-8-18-21-13/h7-8,11H,1-6,9-10H2,(H,18,21)(H2,17,19,20)
• InChIKey: FKMBYYDQTBDHKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1H-pyrazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: 4-[3-(1H-pyrazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: 4-[3-(1H-pyrazol-3-yl)piperidin-1-yl]-5,6,7,8-tetrahydroquinazolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071857
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1035482
• LogD (pH = 7.4): 2.4247727
• Log P: 2.7894309
• Molar Refractivity: 89.0903 cm^3
• Polarizability: 32.101585 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -4.01
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 2