(3,4-dihydro-2H-1-benzopyran-2-ylmethyl)({3-[(1,4,5,6-tetrahydropyrimidin-2-yl)amino]propyl})amine

• ChemBase ID: 125703
• Molecular Formular: C17H26N4O
• Molecular Mass: 302.41454
• Monoisotopic Mass: 302.21066147
• SMILES: C1CNC(=NC1)NCCCNCC1CCc2ccccc2O1
• Canonical SMILES: C(NCC1CCc2c(O1)cccc2)CCNC1=NCCCN1
• InChI: InChI=1S/C17H26N4O/c1-2-6-16-14(5-1)7-8-15(22-16)13-18-9-3-10-19-17-20-11-4-12-21-17/h1-2,5-6,15,18H,3-4,7-13H2,(H2,19,20,21)
• InChIKey: QVSXOXCYXPQXMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3,4-dihydro-2H-1-benzopyran-2-ylmethyl)({3-[(1,4,5,6-tetrahydropyrimidin-2-yl)amino]propyl})amine
• IUPAC Traditional name: alniditan
• Synonyms: Alniditan

Database IDs

• CAS Number: 155428-00-5
• PubChem SID: 162220053
• PubChem CID: 66004; 9817881
• CHEMBL: 88240
• Chemspider ID: 59396
• IUPHAR ligand ID: 117
• KEGG ID: D02826
• Unique Ingredient Identifier: B57Z82EOGE
• Wikipedia Title: Alniditan

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.188702
• LogD (pH = 7.4): -2.8031428
• Log P: 1.3143208
• Molar Refractivity: 88.509 cm^3
• Polarizability: 34.25269 Å^3
• Polar Surface Area: 57.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true