2-amino-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenylpyrimidine-5-carboxamide

• ChemBase ID: 668658
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(c(nc(nc1)N)c1ccccc1)C(=O)NCCn1nc(cc1C)C
• Canonical SMILES: Nc1ncc(c(n1)c1ccccc1)C(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C18H20N6O/c1-12-10-13(2)24(23-12)9-8-20-17(25)15-11-21-18(19)22-16(15)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,20,25)(H2,19,21,22)
• InChIKey: JRZRUQLFYHXXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.524405
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5632619
• LogD (pH = 7.4): 1.5674465
• Log P: 1.5675
• Molar Refractivity: 108.8416 cm^3
• Polarizability: 37.074142 Å^3
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.75
• LOG S: -3.15
• Polar Surface Area: 98.72 Å^2
• Rotatable Bonds: 5