N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-6-ethylpyrimidin-4-amine

• ChemBase ID: 833067
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: O1c2c(CC[C@@H]1CNc1ncnc(c1)CC)cccc2
• Canonical SMILES: CCc1ncnc(c1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C16H19N3O/c1-2-13-9-16(19-11-18-13)17-10-14-8-7-12-5-3-4-6-15(12)20-14/h3-6,9,11,14H,2,7-8,10H2,1H3,(H,17,18,19)/t14-/m1/s1
• InChIKey: BDUYJUDVEUKWBX-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-6-ethylpyrimidin-4-amine
• IUPAC Traditional name: N-[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]-6-ethylpyrimidin-4-amine
• Synonyms: N-[(2R)-3,4-dihydro-2H-chromen-2-ylmethyl]-6-ethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.003235
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6111083
• LogD (pH = 7.4): 3.1241035
• Log P: 3.137151
• Molar Refractivity: 80.581 cm^3
• Polarizability: 30.109646 Å^3
• Polar Surface Area: 47.04 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: 3.82
• LOG S: -4.43
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4