5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidine

• ChemBase ID: 332989
• Molecular Formular: C19H22N6
• Molecular Mass: 334.41818
• Monoisotopic Mass: 334.19059473
• SMILES: c1(c2nc(N3CCC(CC3)c3ccncc3)ncc2C)n(ncc1)C
• Canonical SMILES: Cc1cnc(nc1c1ccnn1C)N1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C19H22N6/c1-14-13-21-19(23-18(14)17-5-10-22-24(17)2)25-11-6-16(7-12-25)15-3-8-20-9-4-15/h3-5,8-10,13,16H,6-7,11-12H2,1-2H3
• InChIKey: OIXWVKNRGBJAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 5-methyl-4-(2-methylpyrazol-3-yl)-2-[4-(pyridin-4-yl)piperidin-1-yl]pyrimidine
• Synonyms: 5-methyl-4-(1-methyl-1H-pyrazol-5-yl)-2-(4-pyridin-4-ylpiperidin-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4938445
• LogD (pH = 7.4): 2.7786813
• Log P: 2.7844403
• Molar Refractivity: 110.3119 cm^3
• Polarizability: 38.06526 Å^3
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -2.49
• Polar Surface Area: 59.73 Å^2
• Rotatable Bonds: 3