N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-5,6-dimethylpyrimidin-4-amine

• ChemBase ID: 689358
• Molecular Formular: C12H16ClN5
• Molecular Mass: 265.74194
• Monoisotopic Mass: 265.10942322
• SMILES: n1n(cc(c1)Cl)CCCNc1c(c(ncn1)C)C
• Canonical SMILES: Clc1cnn(c1)CCCNc1ncnc(c1C)C
• InChI: InChI=1S/C12H16ClN5/c1-9-10(2)15-8-16-12(9)14-4-3-5-18-7-11(13)6-17-18/h6-8H,3-5H2,1-2H3,(H,14,15,16)
• InChIKey: QBOGNQLSVORPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-5,6-dimethylpyrimidin-4-amine
• IUPAC Traditional name: N-[3-(4-chloropyrazol-1-yl)propyl]-5,6-dimethylpyrimidin-4-amine
• Synonyms: N-[3-(4-chloro-1H-pyrazol-1-yl)propyl]-5,6-dimethylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1037574
• LogD (pH = 7.4): 1.64116
• Log P: 1.6553481
• Molar Refractivity: 85.5249 cm^3
• Polarizability: 26.977076 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: 2.69
• LOG S: -2.9
• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 5