N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase ID: 723218
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: n1c(c(cnc1NCC1Cc2c(OC1)cccc2)C)N(C)C
• Canonical SMILES: CN(c1nc(NCC2COc3c(C2)cccc3)ncc1C)C
• InChI: InChI=1S/C17H22N4O/c1-12-9-18-17(20-16(12)21(2)3)19-10-13-8-14-6-4-5-7-15(14)22-11-13/h4-7,9,13H,8,10-11H2,1-3H3,(H,18,19,20)
• InChIKey: BQDVZEFOAVTIMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4,N4,5-trimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-(3,4-dihydro-2H-chromen-3-ylmethyl)-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.527302
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0284946
• LogD (pH = 7.4): 3.078106
• Log P: 3.205682
• Molar Refractivity: 91.1174 cm^3
• Polarizability: 33.091145 Å^3
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.13
• LOG S: -4.05
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4