2-(4-methyl-6-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}pyrimidin-2-yl)phenol

• ChemBase ID: 554212
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(nc(cc(n1)C)NC(CCn1nccc1)C)c1c(O)cccc1
• Canonical SMILES: CC(Nc1cc(C)nc(n1)c1ccccc1O)CCn1cccn1
• InChI: InChI=1S/C18H21N5O/c1-13(8-11-23-10-5-9-19-23)20-17-12-14(2)21-18(22-17)15-6-3-4-7-16(15)24/h3-7,9-10,12-13,24H,8,11H2,1-2H3,(H,20,21,22)
• InChIKey: ZURJEEIEIACHDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-6-{[4-(1H-pyrazol-1-yl)butan-2-yl]amino}pyrimidin-2-yl)phenol
• IUPAC Traditional name: 2-(4-methyl-6-{[4-(pyrazol-1-yl)butan-2-yl]amino}pyrimidin-2-yl)phenol
• Synonyms: 2-(4-methyl-6-{[1-methyl-3-(1H-pyrazol-1-yl)propyl]amino}pyrimidin-2-yl)phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.35656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.7662506
• LogD (pH = 7.4): 2.7532375
• Log P: 2.9399273
• Molar Refractivity: 117.4897 cm^3
• Polarizability: 36.008423 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.05
• LOG S: -2.4
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6