2-({[4-(ethylamino)pyrimidin-2-yl]amino}methyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 504587
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: n1c(nccc1NCC)NCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: CCNc1ccnc(n1)NCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C12H16N6O/c1-3-13-9-4-5-14-12(18-9)15-7-10-16-8(2)6-11(19)17-10/h4-6H,3,7H2,1-2H3,(H,16,17,19)(H2,13,14,15,18)
• InChIKey: ATCVQNQDUVNFIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[4-(ethylamino)pyrimidin-2-yl]amino}methyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-({[4-(ethylamino)pyrimidin-2-yl]amino}methyl)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-({[4-(ethylamino)pyrimidin-2-yl]amino}methyl)-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.112262
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.8392868
• LogD (pH = 7.4): -0.02901553
• Log P: 0.019660996
• Molar Refractivity: 76.7277 cm^3
• Polarizability: 26.545616 Å^3
• Polar Surface Area: 91.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.35
• LOG S: -1.4
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 5