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

• ChemBase ID: 326580
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: O1c2c(CC[C@@H]1CNc1ncnc(c1)COC)cccc2
• Canonical SMILES: COCc1ncnc(c1)NC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C16H19N3O2/c1-20-10-13-8-16(19-11-18-13)17-9-14-7-6-12-4-2-3-5-15(12)21-14/h2-5,8,11,14H,6-7,9-10H2,1H3,(H,17,18,19)/t14-/m1/s1
• InChIKey: JNOFEGSLCBXIOB-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.521832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2468002
• LogD (pH = 7.4): 2.2622924
• Log P: 2.2624936
• Molar Refractivity: 82.4075 cm^3
• Polarizability: 30.877026 Å^3
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.57
• LOG S: -2.94
• Polar Surface Area: 56.27 Å^2
• Rotatable Bonds: 5