3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]propanamide

• ChemBase ID: 714644
• Molecular Formular: C18H29N5O2
• Molecular Mass: 347.45516
• Monoisotopic Mass: 347.23212519
• SMILES: n1c(nc(cc1N)O)CCNC(=O)CC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: O=C(CC[C@@H]1CCCN2[C@@H]1CCCC2)NCCc1nc(N)cc(n1)O
• InChI: InChI=1S/C18H29N5O2/c19-15-12-18(25)22-16(21-15)8-9-20-17(24)7-6-13-4-3-11-23-10-2-1-5-14(13)23/h12-14H,1-11H2,(H,20,24)(H3,19,21,22,25)/t13-,14+/m0/s1
• InChIKey: KBLIJVGMLAIACZ-UONOGXRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]-N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]propanamide
• Synonyms: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-3-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.108856
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.6453142
• LogD (pH = 7.4): -0.33174396
• Log P: 1.8708693
• Molar Refractivity: 98.7955 cm^3
• Polarizability: 37.35342 Å^3
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.74
• LOG S: -2.37
• Polar Surface Area: 104.37 Å^2
• Rotatable Bonds: 6