6-ethyl-N4-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-5-methylpyrimidine-2,4-diamine

• ChemBase ID: 590792
• Molecular Formular: C15H25N5
• Molecular Mass: 275.3925
• Monoisotopic Mass: 275.21099583
• SMILES: n1c(c(c(nc1N)CC)C)NCC12N(CCC2)CCC1
• Canonical SMILES: CCc1nc(N)nc(c1C)NCC12CCCN2CCC1
• InChI: InChI=1S/C15H25N5/c1-3-12-11(2)13(19-14(16)18-12)17-10-15-6-4-8-20(15)9-5-7-15/h3-10H2,1-2H3,(H3,16,17,18,19)
• InChIKey: QKXBOTGVKKJRHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N4-(hexahydro-1H-pyrrolizin-7a-ylmethyl)-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: 6-ethyl-N4-(hexahydropyrrolizin-7a-ylmethyl)-5-methylpyrimidine-2,4-diamine
• Synonyms: 6-ethyl-5-methyl-N~4~-(tetrahydro-1H-pyrrolo[1,2-a]pyrrol-7a(5H)-ylmethyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.804583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.80746
• LogD (pH = 7.4): -0.3150504
• Log P: 2.125934
• Molar Refractivity: 84.7965 cm^3
• Polarizability: 30.983345 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.98
• LOG S: -1.89
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4