N4-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-ethyl-6-methylpyrimidine-2,4-diamine

• ChemBase ID: 450965
• Molecular Formular: C15H20N6
• Molecular Mass: 284.3595
• Monoisotopic Mass: 284.17494467
• SMILES: n1c(c(c(nc1N)C)CC)NCc1nc2c(cn1)CCC2
• Canonical SMILES: CCc1c(NCc2ncc3c(n2)CCC3)nc(nc1C)N
• InChI: InChI=1S/C15H20N6/c1-3-11-9(2)19-15(16)21-14(11)18-8-13-17-7-10-5-4-6-12(10)20-13/h7H,3-6,8H2,1-2H3,(H3,16,18,19,21)
• InChIKey: RSFZJNZNYHLMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-ethyl-6-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{5H,6H,7H-cyclopenta[d]pyrimidin-2-ylmethyl}-5-ethyl-6-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-ylmethyl)-5-ethyl-6-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.330786
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.53408
• LogD (pH = 7.4): 1.7614421
• Log P: 2.2944968
• Molar Refractivity: 85.3547 cm^3
• Polarizability: 30.473412 Å^3
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.66
• LOG S: -2.92
• Polar Surface Area: 89.61 Å^2
• Rotatable Bonds: 4