3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one

• ChemBase ID: 823412
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CCC(c2nc(nc(c2)O)C)CC1
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H25N5O2/c1-11-15(12(2)22-21-11)4-5-18(25)23-8-6-14(7-9-23)16-10-17(24)20-13(3)19-16/h10,14H,4-9H2,1-3H3,(H,21,22)(H,19,20,24)
• InChIKey: SMEDRWALEZYESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]propan-1-one
• Synonyms: 6-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinyl}-2-methyl-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7269477
• LogD (pH = 7.4): 1.7303326
• Log P: 1.7303867
• Molar Refractivity: 96.9816 cm^3
• Polarizability: 36.070217 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.000708

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.46
• LOG S: -2.1
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4