{4-[4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl]phenyl}methanol

• ChemBase ID: 698768
• Molecular Formular: C23H21N5O
• Molecular Mass: 383.44574
• Monoisotopic Mass: 383.17461032
• SMILES: c1(c(cnc(n1)NCc1ncncc1)c1ccc(cc1)CO)c1ccc(cc1)C
• Canonical SMILES: OCc1ccc(cc1)c1cnc(nc1c1ccc(cc1)C)NCc1ccncn1
• InChI: InChI=1S/C23H21N5O/c1-16-2-6-19(7-3-16)22-21(18-8-4-17(14-29)5-9-18)13-26-23(28-22)25-12-20-10-11-24-15-27-20/h2-11,13,15,29H,12,14H2,1H3,(H,25,26,28)
• InChIKey: NSERQMOUMSBEAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl]phenyl}methanol
• IUPAC Traditional name: {4-[4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl]phenyl}methanol
• Synonyms: (4-{4-(4-methylphenyl)-2-[(pyrimidin-4-ylmethyl)amino]pyrimidin-5-yl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.030169
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.5042436
• LogD (pH = 7.4): 3.5100324
• Log P: 3.510107
• Molar Refractivity: 115.3743 cm^3
• Polarizability: 45.51248 Å^3
• Polar Surface Area: 83.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.34
• LOG S: -3.99
• Polar Surface Area: 83.82 Å^2
• Rotatable Bonds: 6