(4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}morpholin-3-yl)methanol

• ChemBase ID: 714820
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: N1(C(COCC1)CO)Cc1nc(ncc1)C(C)C
• Canonical SMILES: OCC1COCCN1Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C13H21N3O2/c1-10(2)13-14-4-3-11(15-13)7-16-5-6-18-9-12(16)8-17/h3-4,10,12,17H,5-9H2,1-2H3
• InChIKey: RHSVZIUOSJZJKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[2-(propan-2-yl)pyrimidin-4-yl]methyl}morpholin-3-yl)methanol
• IUPAC Traditional name: {4-[(2-isopropylpyrimidin-4-yl)methyl]morpholin-3-yl}methanol
• Synonyms: {4-[(2-isopropylpyrimidin-4-yl)methyl]morpholin-3-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7948027
• LogD (pH = 7.4): 0.90600055
• Log P: 0.9076195
• Molar Refractivity: 69.6056 cm^3
• Polarizability: 27.148434 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.11
• LOG S: 0.07
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 4