2-[4-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}amino)-6-methylpyrimidin-2-yl]phenol

• ChemBase ID: 328232
• Molecular Formular: C19H26N4O2
• Molecular Mass: 342.43534
• Monoisotopic Mass: 342.20557609
• SMILES: c1(nc(cc(n1)C)NCC1CN(CC1)CCOC)c1c(O)cccc1
• Canonical SMILES: COCCN1CCC(C1)CNc1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C19H26N4O2/c1-14-11-18(20-12-15-7-8-23(13-15)9-10-25-2)22-19(21-14)16-5-3-4-6-17(16)24/h3-6,11,15,24H,7-10,12-13H2,1-2H3,(H,20,21,22)
• InChIKey: IRFJTCZHTFKXDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}amino)-6-methylpyrimidin-2-yl]phenol
• IUPAC Traditional name: 2-[4-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}amino)-6-methylpyrimidin-2-yl]phenol
• Synonyms: 2-[4-({[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}amino)-6-methylpyrimidin-2-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.3404255
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.90191156
• LogD (pH = 7.4): 0.8049359
• Log P: 0.96606845
• Molar Refractivity: 111.8259 cm^3
• Polarizability: 38.54309 Å^3
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.43
• LOG S: -0.72
• Polar Surface Area: 70.51 Å^2
• Rotatable Bonds: 7