4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[3-(pyridin-2-yloxy)piperidin-1-yl]pyrimidine

• ChemBase ID: 866116
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(c(nn(c1)C)C)c1nc(N2CC(Oc3ncccc3)CCC2)ncc1
• Canonical SMILES: Cn1nc(c(c1)c1ccnc(n1)N1CCCC(C1)Oc1ccccn1)C
• InChI: InChI=1S/C19H22N6O/c1-14-16(13-24(2)23-14)17-8-10-21-19(22-17)25-11-5-6-15(12-25)26-18-7-3-4-9-20-18/h3-4,7-10,13,15H,5-6,11-12H2,1-2H3
• InChIKey: KVLUMVMFJIRJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[3-(pyridin-2-yloxy)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 4-(1,3-dimethylpyrazol-4-yl)-2-[3-(pyridin-2-yloxy)piperidin-1-yl]pyrimidine
• Synonyms: 4-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[3-(2-pyridinyloxy)-1-piperidinyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.9126282
• LogD (pH = 7.4): 2.9152372
• Log P: 2.9152706
• Molar Refractivity: 111.276 cm^3
• Polarizability: 38.820587 Å^3
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.71
• LOG S: -4.07
• Polar Surface Area: 68.96 Å^2
• Rotatable Bonds: 4