N4,N4-dimethyl-N6-[(2R)-oxolan-2-ylmethyl]pyrimidine-4,6-diamine

• ChemBase ID: 744589
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: c1(cc(ncn1)NC[C@@H]1OCCC1)N(C)C
• Canonical SMILES: CN(c1ncnc(c1)NC[C@H]1CCCO1)C
• InChI: InChI=1S/C11H18N4O/c1-15(2)11-6-10(13-8-14-11)12-7-9-4-3-5-16-9/h6,8-9H,3-5,7H2,1-2H3,(H,12,13,14)/t9-/m1/s1
• InChIKey: LPHVDLVKTKGCTO-SECBINFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4,N4-dimethyl-N6-[(2R)-oxolan-2-ylmethyl]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4,N4-dimethyl-N6-[(2R)-oxolan-2-ylmethyl]pyrimidine-4,6-diamine
• Synonyms: N,N-dimethyl-N'-[(2R*)-tetrahydro-2-furanylmethyl]-4,6-pyrimidinediamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.044899
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22317137
• LogD (pH = 7.4): 1.0634469
• Log P: 1.2380615
• Molar Refractivity: 66.2264 cm^3
• Polarizability: 23.67433 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: 1.87
• LOG S: -2.42
• Polar Surface Area: 50.28 Å^2
• Rotatable Bonds: 4