2-(1,2,3,6-tetrahydropyridin-1-yl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine

• ChemBase ID: 672962
• Molecular Formular: C15H19N5
• Molecular Mass: 269.34486
• Monoisotopic Mass: 269.16404563
• SMILES: c1(c(nn(c1C)C)C)c1nc(N2CC=CCC2)ncc1
• Canonical SMILES: Cc1nn(c(c1c1ccnc(n1)N1CCC=CC1)C)C
• InChI: InChI=1S/C15H19N5/c1-11-14(12(2)19(3)18-11)13-7-8-16-15(17-13)20-9-5-4-6-10-20/h4-5,7-8H,6,9-10H2,1-3H3
• InChIKey: PUXUWTFJLVGNPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,2,3,6-tetrahydropyridin-1-yl)-4-(trimethyl-1H-pyrazol-4-yl)pyrimidine
• IUPAC Traditional name: 2-(3,6-dihydro-2H-pyridin-1-yl)-4-(trimethylpyrazol-4-yl)pyrimidine
• Synonyms: 2-(3,6-dihydropyridin-1(2H)-yl)-4-(1,3,5-trimethyl-1H-pyrazol-4-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2702646
• LogD (pH = 7.4): 2.2727528
• Log P: 2.2727845
• Molar Refractivity: 93.6103 cm^3
• Polarizability: 30.97475 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.85
• LOG S: -2.75
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 2