N4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 500535
• Molecular Formular: C15H25N5
• Molecular Mass: 275.3925
• Monoisotopic Mass: 275.21099583
• SMILES: n1c(c(cnc1N)C)NC[C@H]1[C@@H]2N(CCC1)CCCC2
• Canonical SMILES: Nc1ncc(c(n1)NC[C@@H]1CCCN2[C@@H]1CCCC2)C
• InChI: InChI=1S/C15H25N5/c1-11-9-18-15(16)19-14(11)17-10-12-5-4-8-20-7-3-2-6-13(12)20/h9,12-13H,2-8,10H2,1H3,(H3,16,17,18,19)/t12-,13+/m0/s1
• InChIKey: JNJGHUSXWLYGHU-QWHCGFSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-5-methylpyrimidine-2,4-diamine
• Synonyms: 5-methyl-N~4~-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.647919
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7008054
• LogD (pH = 7.4): -0.36900342
• Log P: 1.9193494
• Molar Refractivity: 84.8997 cm^3
• Polarizability: 31.062078 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.02
• LOG S: -2.19
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 3