6-methyl-N4-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrimidine-2,4-diamine

• ChemBase ID: 720899
• Molecular Formular: C17H25N5O
• Molecular Mass: 315.4133
• Monoisotopic Mass: 315.20591045
• SMILES: n1c(nc(cc1NCC1CCN(Cc2oc(cc2)C)CC1)C)N
• Canonical SMILES: Cc1ccc(o1)CN1CCC(CC1)CNc1cc(C)nc(n1)N
• InChI: InChI=1S/C17H25N5O/c1-12-9-16(21-17(18)20-12)19-10-14-5-7-22(8-6-14)11-15-4-3-13(2)23-15/h3-4,9,14H,5-8,10-11H2,1-2H3,(H3,18,19,20,21)
• InChIKey: TVMORGKMMOMXKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-N4-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrimidine-2,4-diamine
• IUPAC Traditional name: 6-methyl-N4-({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)pyrimidine-2,4-diamine
• Synonyms: 6-methyl-N~4~-({1-[(5-methyl-2-furyl)methyl]piperidin-4-yl}methyl)pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.048702
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.3314815
• LogD (pH = 7.4): -0.5663297
• Log P: 1.5698893
• Molar Refractivity: 94.8898 cm^3
• Polarizability: 34.489326 Å^3
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.91
• LOG S: -2.77
• Polar Surface Area: 80.21 Å^2
• Rotatable Bonds: 5