3-[4-(propan-2-yl)phenyl]-3-[(pyrimidin-4-yl)amino]propan-1-ol

• ChemBase ID: 532175
• Molecular Formular: C16H21N3O
• Molecular Mass: 271.35744
• Monoisotopic Mass: 271.16846231
• SMILES: n1c(NC(c2ccc(cc2)C(C)C)CCO)ccnc1
• Canonical SMILES: OCCC(c1ccc(cc1)C(C)C)Nc1ccncn1
• InChI: InChI=1S/C16H21N3O/c1-12(2)13-3-5-14(6-4-13)15(8-10-20)19-16-7-9-17-11-18-16/h3-7,9,11-12,15,20H,8,10H2,1-2H3,(H,17,18,19)
• InChIKey: LLUHBKTWVBKVOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)phenyl]-3-[(pyrimidin-4-yl)amino]propan-1-ol
• IUPAC Traditional name: 3-(4-isopropylphenyl)-3-(pyrimidin-4-ylamino)propan-1-ol
• Synonyms: 3-(4-isopropylphenyl)-3-(pyrimidin-4-ylamino)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.906805
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3043933
• LogD (pH = 7.4): 2.5125833
• Log P: 2.5160782
• Molar Refractivity: 82.8609 cm^3
• Polarizability: 30.857155 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.35
• LOG S: -2.78
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 6