N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-ethyl-2-methylpyrimidin-4-amine

• ChemBase ID: 736231
• Molecular Formular: C15H23N5
• Molecular Mass: 273.37662
• Monoisotopic Mass: 273.19534576
• SMILES: n1(nc(cc1C)C)C(CNc1nc(ncc1CC)C)C
• Canonical SMILES: CCc1cnc(nc1NCC(n1nc(cc1C)C)C)C
• InChI: InChI=1S/C15H23N5/c1-6-14-9-16-13(5)18-15(14)17-8-12(4)20-11(3)7-10(2)19-20/h7,9,12H,6,8H2,1-5H3,(H,16,17,18)
• InChIKey: JWQKMUREOKWLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.643482
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8287203
• LogD (pH = 7.4): 2.5381272
• Log P: 2.5629582
• Molar Refractivity: 94.6486 cm^3
• Polarizability: 30.41422 Å^3
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -3.81
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5