4-(2,3-dihydro-1H-isoindol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-amine

• ChemBase ID: 695655
• Molecular Formular: C16H18N4
• Molecular Mass: 266.34092
• Monoisotopic Mass: 266.1531466
• SMILES: c1(N2Cc3c(C2)cccc3)nc(nc2c1CCCC2)N
• Canonical SMILES: Nc1nc(N2Cc3c(C2)cccc3)c2c(n1)CCCC2
• InChI: InChI=1S/C16H18N4/c17-16-18-14-8-4-3-7-13(14)15(19-16)20-9-11-5-1-2-6-12(11)10-20/h1-2,5-6H,3-4,7-10H2,(H2,17,18,19)
• InChIKey: SSNQWVNFZGNPTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-isoindol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-amine
• IUPAC Traditional name: 4-(1,3-dihydroisoindol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-amine
• Synonyms: 4-(1,3-dihydro-2H-isoindol-2-yl)-5,6,7,8-tetrahydroquinazolin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.681957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7519968
• LogD (pH = 7.4): 3.0785382
• Log P: 3.4039674
• Molar Refractivity: 82.3364 cm^3
• Polarizability: 29.835861 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.26
• LOG S: -4.02
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 1