N4-methyl-N2-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine

• ChemBase ID: 626228
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(C(N2CCOCC2)CNc2nc(ccn2)NC)oc(cc1)C
• Canonical SMILES: CNc1ccnc(n1)NCC(c1ccc(o1)C)N1CCOCC1
• InChI: InChI=1S/C16H23N5O2/c1-12-3-4-14(23-12)13(21-7-9-22-10-8-21)11-19-16-18-6-5-15(17-2)20-16/h3-6,13H,7-11H2,1-2H3,(H2,17,18,19,20)
• InChIKey: ZCNXZRIZPMVUAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N2-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-methyl-N2-[2-(5-methylfuran-2-yl)-2-(morpholin-4-yl)ethyl]pyrimidine-2,4-diamine
• Synonyms: N~4~-methyl-N~2~-[2-(5-methyl-2-furyl)-2-morpholin-4-ylethyl]pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.044617
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4355373
• LogD (pH = 7.4): 1.0439858
• Log P: 1.1127275
• Molar Refractivity: 92.2864 cm^3
• Polarizability: 33.43529 Å^3
• Polar Surface Area: 75.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.65
• LOG S: -2.77
• Polar Surface Area: 75.45 Å^2
• Rotatable Bonds: 6