4-(1-methyl-1H-pyrazol-4-yl)-N-[4-(pyridin-2-yl)butyl]pyrimidin-2-amine

• ChemBase ID: 495724
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: c1(cn(nc1)C)c1nc(ncc1)NCCCCc1ncccc1
• Canonical SMILES: Cn1ncc(c1)c1ccnc(n1)NCCCCc1ccccn1
• InChI: InChI=1S/C17H20N6/c1-23-13-14(12-21-23)16-8-11-20-17(22-16)19-10-5-3-7-15-6-2-4-9-18-15/h2,4,6,8-9,11-13H,3,5,7,10H2,1H3,(H,19,20,22)
• InChIKey: AJQJQEPGTMYHGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-methyl-1H-pyrazol-4-yl)-N-[4-(pyridin-2-yl)butyl]pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-methylpyrazol-4-yl)-N-[4-(pyridin-2-yl)butyl]pyrimidin-2-amine
• Synonyms: 4-(1-methyl-1H-pyrazol-4-yl)-N-(4-pyridin-2-ylbutyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.736714
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8856587
• LogD (pH = 7.4): 2.2142024
• Log P: 2.2207506
• Molar Refractivity: 102.5186 cm^3
• Polarizability: 35.20033 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -2.22
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 7