(5aR,9aR)-6-propyl-5H,5aH,6H,7H,8H,9H,9aH,10H-pyrido[2,3-g]quinazolin-2-amine

• ChemBase ID: 129218
• Molecular Formular: C14H22N4
• Molecular Mass: 246.35128
• Monoisotopic Mass: 246.18444672
• SMILES: CCCN1CCC[C@H]2[C@H]1Cc1cnc(nc1C2)N
• Canonical SMILES: CCCN1CCC[C@H]2[C@H]1Cc1cnc(nc1C2)N
• InChI: InChI=1S/C14H22N4/c1-2-5-18-6-3-4-10-7-12-11(8-13(10)18)9-16-14(15)17-12/h9-10,13H,2-8H2,1H3,(H2,15,16,17)/t10-,13-/m1/s1
• InChIKey: TUFADSGTJUOBEH-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5aR,9aR)-6-propyl-5H,5aH,6H,7H,8H,9H,9aH,10H-pyrido[2,3-g]quinazolin-2-amine
• IUPAC Traditional name: quinelorane
• Synonyms: Quinelorane

Database IDs

• CAS Number: 97548-97-5
• PubChem SID: 162223515
• PubChem CID: 57242
• CHEMBL: 155731
• KEGG ID: D05677
• Unique Ingredient Identifier: Z0X4VT3Y1Q
• Wikipedia Title: Quinelorane

CALCULATED PROPERTIES

• Acid pKa: 17.359142
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6403475
• LogD (pH = 7.4): -0.41390994
• Log P: 1.7631327
• Molar Refractivity: 74.437 cm^3
• Polarizability: 28.005344 Å^3
• Polar Surface Area: 55.04 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true