N-(2-hydroxy-3-methoxypropyl)-N,4-dimethyl-6H,7H,8H-cyclopenta[g]quinazolin-2-amine

• ChemBase ID: 749936
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: c1(nc2c(c(n1)C)cc1c(c2)CCC1)N(CC(O)COC)C
• Canonical SMILES: COCC(CN(c1nc(C)c2c(n1)cc1c(c2)CCC1)C)O
• InChI: InChI=1S/C17H23N3O2/c1-11-15-7-12-5-4-6-13(12)8-16(15)19-17(18-11)20(2)9-14(21)10-22-3/h7-8,14,21H,4-6,9-10H2,1-3H3
• InChIKey: UNAYYDIOKDZANU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-3-methoxypropyl)-N,4-dimethyl-6H,7H,8H-cyclopenta[g]quinazolin-2-amine
• IUPAC Traditional name: N-(2-hydroxy-3-methoxypropyl)-N,4-dimethyl-6H,7H,8H-cyclopenta[g]quinazolin-2-amine
• Synonyms: 1-methoxy-3-[methyl(4-methyl-7,8-dihydro-6H-cyclopenta[g]quinazolin-2-yl)amino]propan-2-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: 2.83
• LOG S: -3.81
• Polar Surface Area: 58.48 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.080106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.5007854
• LogD (pH = 7.4): 2.6709578
• Log P: 2.6736376
• Molar Refractivity: 87.6538 cm^3
• Polarizability: 34.103767 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5