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

• ChemBase ID: 466543
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: n1n(c(c(c1C)CCC(=O)N1CCC(c2nc(nc(c2)O)C)CC1)C)C
• Canonical SMILES: Oc1nc(C)nc(c1)C1CCN(CC1)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C19H27N5O2/c1-12-16(13(2)23(4)22-12)5-6-19(26)24-9-7-15(8-10-24)17-11-18(25)21-14(3)20-17/h11,15H,5-10H2,1-4H3,(H,20,21,25)
• InChIKey: WJTFRFFQYRKHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.000986
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7634417
• LogD (pH = 7.4): 1.765931
• Log P: 1.7659736
• Molar Refractivity: 112.1976 cm^3
• Polarizability: 37.827393 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.31
• LOG S: -3.38
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4