N4-(2-hydroxy-3-methoxypropyl)-N4-methyl-6-(propan-2-yl)pyrimidine-2,4-diamine

• ChemBase ID: 520076
• Molecular Formular: C12H22N4O2
• Molecular Mass: 254.32868
• Monoisotopic Mass: 254.17427596
• SMILES: n1c(cc(nc1N)C(C)C)N(CC(O)COC)C
• Canonical SMILES: COCC(CN(c1cc(nc(n1)N)C(C)C)C)O
• InChI: InChI=1S/C12H22N4O2/c1-8(2)10-5-11(15-12(13)14-10)16(3)6-9(17)7-18-4/h5,8-9,17H,6-7H2,1-4H3,(H2,13,14,15)
• InChIKey: CUJJKKQJMAFDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-(2-hydroxy-3-methoxypropyl)-N4-methyl-6-(propan-2-yl)pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-(2-hydroxy-3-methoxypropyl)-6-isopropyl-N4-methylpyrimidine-2,4-diamine
• Synonyms: 1-[(2-amino-6-isopropylpyrimidin-4-yl)(methyl)amino]-3-methoxypropan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.082302
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.45313874
• LogD (pH = 7.4): 0.8308384
• Log P: 1.2996788
• Molar Refractivity: 72.9097 cm^3
• Polarizability: 26.803371 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.35
• LOG S: -1.22
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6