N4-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine

• ChemBase ID: 504809
• Molecular Formular: C19H32N6
• Molecular Mass: 344.49758
• Monoisotopic Mass: 344.26884505
• SMILES: n1c(c2c(nc1N)CCNCC2)NCC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Nc1nc(NCC[C@@H]2CCCN3[C@@H]2CCCC3)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H32N6/c20-19-23-16-8-10-21-9-7-15(16)18(24-19)22-11-6-14-4-3-13-25-12-2-1-5-17(14)25/h14,17,21H,1-13H2,(H3,20,22,23,24)/t14-,17+/m0/s1
• InChIKey: CTHHNBGQMYHQOF-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• IUPAC Traditional name: N4-{2-[(1S,9aR)-octahydro-1H-quinolizin-1-yl]ethyl}-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepine-2,4-diamine
• Synonyms: N~4~-{2-[(1S,9aR)-octahydro-2H-quinolizin-1-yl]ethyl}-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.601038
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.363058
• LogD (pH = 7.4): -2.5631819
• Log P: 1.7256619
• Molar Refractivity: 105.2931 cm^3
• Polarizability: 39.147144 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.6
• LOG S: -2.92
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 4