3-{methyl[4-(methylamino)pyrimidin-2-yl]amino}-1-phenylpropan-1-ol

• ChemBase ID: 835677
• Molecular Formular: C15H20N4O
• Molecular Mass: 272.3455
• Monoisotopic Mass: 272.16371128
• SMILES: n1c(nccc1NC)N(CCC(c1ccccc1)O)C
• Canonical SMILES: CNc1ccnc(n1)N(CCC(c1ccccc1)O)C
• InChI: InChI=1S/C15H20N4O/c1-16-14-8-10-17-15(18-14)19(2)11-9-13(20)12-6-4-3-5-7-12/h3-8,10,13,20H,9,11H2,1-2H3,(H,16,17,18)
• InChIKey: JOQUDBCBTVHOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{methyl[4-(methylamino)pyrimidin-2-yl]amino}-1-phenylpropan-1-ol
• IUPAC Traditional name: 3-{methyl[4-(methylamino)pyrimidin-2-yl]amino}-1-phenylpropan-1-ol
• Synonyms: 3-{methyl[4-(methylamino)pyrimidin-2-yl]amino}-1-phenylpropan-1-ol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 14.44265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.81461084
• LogD (pH = 7.4): 1.8875476
• Log P: 2.057899
• Molar Refractivity: 83.0447 cm^3
• Polarizability: 30.228537 Å^3
• Polar Surface Area: 61.28 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -3.42
• Polar Surface Area: 61.28 Å^2