N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 228118
• Molecular Formular: C18H25N5O
• Molecular Mass: 327.424
• Monoisotopic Mass: 327.20591045
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)NC[C@@H]1CCCN2[C@@H]1CCCC2
• InChI: InChI=1S/C18H25N5O/c1-13-15(12-19-17-7-8-21-23(13)17)18(24)20-11-14-5-4-10-22-9-3-2-6-16(14)22/h7-8,12,14,16H,2-6,9-11H2,1H3,(H,20,24)/t14-,16+/m0/s1
• InChIKey: KGMGPLRUGHIQDW-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: N-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

Database IDs

• PubChem SID: 164284028
• PubChem CID: 71755236

CALCULATED PROPERTIES

• Acid pKa: 13.711537
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.990472
• LogD (pH = 7.4): -0.62783784
• Log P: 1.3659471
• Molar Refractivity: 104.8809 cm^3
• Polarizability: 35.475803 Å^3
• Polar Surface Area: 62.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds