5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrimidin-2-amine

• ChemBase ID: 676753
• Molecular Formular: C19H18N6S
• Molecular Mass: 362.45142
• Monoisotopic Mass: 362.13136561
• SMILES: c1(c2nc(ncc2C)NCc2sc(nc2)c2ccccc2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)c1nc(NCc2cnc(s2)c2ccccc2)ncc1C
• InChI: InChI=1S/C19H18N6S/c1-13-8-21-19(24-17(13)15-9-23-25(2)12-15)22-11-16-10-20-18(26-16)14-6-4-3-5-7-14/h3-10,12H,11H2,1-2H3,(H,21,22,24)
• InChIKey: KDKFDNJZCCYIRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrimidin-2-amine
• IUPAC Traditional name: 5-methyl-4-(1-methylpyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]pyrimidin-2-amine
• Synonyms: 5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-N-[(2-phenyl-1,3-thiazol-5-yl)methyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.654217
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7144873
• LogD (pH = 7.4): 3.7161117
• Log P: 3.7161324
• Molar Refractivity: 126.2776 cm^3
• Polarizability: 40.459938 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.0
• LOG S: -4.41
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 5