N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4,6-dimethylpyrimidine-2,4-diamine

• ChemBase ID: 632759
• Molecular Formular: C16H20N4O
• Molecular Mass: 284.3562
• Monoisotopic Mass: 284.16371128
• SMILES: n1c(nc(cc1NC)C)NCC1Cc2c(OC1)cccc2
• Canonical SMILES: CNc1nc(NCC2COc3c(C2)cccc3)nc(c1)C
• InChI: InChI=1S/C16H20N4O/c1-11-7-15(17-2)20-16(19-11)18-9-12-8-13-5-3-4-6-14(13)21-10-12/h3-7,12H,8-10H2,1-2H3,(H2,17,18,19,20)
• InChIKey: IYQNIAVDJWVEPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4,6-dimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-(3,4-dihydro-2H-1-benzopyran-3-ylmethyl)-N4,6-dimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-(3,4-dihydro-2H-chromen-3-ylmethyl)-N~4~,6-dimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.010155
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3567332
• LogD (pH = 7.4): 1.5207243
• Log P: 2.1883652
• Molar Refractivity: 86.4329 cm^3
• Polarizability: 31.249 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.4
• LOG S: -3.32
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4