N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4-ethylpyrimidine-2,4-diamine

• ChemBase ID: 522521
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: n1c(nccc1NCC)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CCNc1ccnc(n1)NCC1COc2c(C1)cccc2
• InChI: InChI=1S/C16H20N4O/c1-2-17-15-7-8-18-16(20-15)19-10-12-9-13-5-3-4-6-14(13)21-11-12/h3-8,12H,2,9-11H2,1H3,(H2,17,18,19,20)
• InChIKey: VZKKLWBKQYIKET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4-ethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4-ethylpyrimidine-2,4-diamine
• Synonyms: N~2~-(3,4-dihydro-2H-chromen-3-ylmethyl)-N~4~-ethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1217041
• LogD (pH = 7.4): 2.1968203
• Log P: 2.4138029
• Molar Refractivity: 86.59 cm^3
• Polarizability: 31.32682 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.836898

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.47
• LOG S: -3.38
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 5