1-(1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidin-4-yl)piperidin-4-ol

• ChemBase ID: 816771
• Molecular Formular: C25H32N6O2S
• Molecular Mass: 480.62558
• Monoisotopic Mass: 480.23074529
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cc(sc1C)C
• InChI: InChI=1S/C25H32N6O2S/c1-16-14-21(18(3)34-16)23-4-9-26-25(28-23)31-17(2)22(15-27-31)24(33)30-10-5-19(6-11-30)29-12-7-20(32)8-13-29/h4,9,14-15,19-20,32H,5-8,10-13H2,1-3H3
• InChIKey: YEEXSWPSEVHFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperidin-4-yl)piperidin-4-ol
• IUPAC Traditional name: 1-(1-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperidin-4-yl)piperidin-4-ol
• Synonyms: 1'-({1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-1H-pyrazol-4-yl}carbonyl)-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179258
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.43899822
• LogD (pH = 7.4): 1.1543556
• Log P: 2.7619987
• Molar Refractivity: 136.2095 cm^3
• Polarizability: 51.797287 Å^3
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.19
• LOG S: -5.62
• Polar Surface Area: 87.38 Å^2
• Rotatable Bonds: 4