N4-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-5,6,7,8-tetrahydroquinazoline-2,4-diamine

• ChemBase ID: 369821
• Molecular Formular: C18H22N4O2
• Molecular Mass: 326.39288
• Monoisotopic Mass: 326.17427596
• SMILES: c1(nc(nc2c1CCCC2)N)NC(c1cc2c(OCCO2)cc1)C
• Canonical SMILES: Nc1nc(NC(c2ccc3c(c2)OCCO3)C)c2c(n1)CCCC2
• InChI: InChI=1S/C18H22N4O2/c1-11(12-6-7-15-16(10-12)24-9-8-23-15)20-17-13-4-2-3-5-14(13)21-18(19)22-17/h6-7,10-11H,2-5,8-9H2,1H3,(H3,19,20,21,22)
• InChIKey: CYCJRDDVWMDNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.692831
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2362572
• LogD (pH = 7.4): 2.5474582
• Log P: 2.947182
• Molar Refractivity: 94.9232 cm^3
• Polarizability: 34.882736 Å^3
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.89
• LOG S: -4.44
• Polar Surface Area: 82.29 Å^2
• Rotatable Bonds: 3