1-[2-(3,4-dimethylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol

• ChemBase ID: 841647
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: n1c(N2CC(CC2)O)ccnc1c1cc(c(cc1)C)C
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C16H19N3O/c1-11-3-4-13(9-12(11)2)16-17-7-5-15(18-16)19-8-6-14(20)10-19/h3-5,7,9,14,20H,6,8,10H2,1-2H3
• InChIKey: XGFVDSWZXBWBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3,4-dimethylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
• IUPAC Traditional name: 1-[2-(3,4-dimethylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol
• Synonyms: 1-[2-(3,4-dimethylphenyl)pyrimidin-4-yl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8299055
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1866715
• LogD (pH = 7.4): 3.4890692
• Log P: 3.4947507
• Molar Refractivity: 91.8168 cm^3
• Polarizability: 30.73756 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.69
• LOG S: -2.61
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 2