2-methyl-6-{1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase ID: 639586
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c1(C(=O)N2CC(c3nc(nc(c3)O)C)CCC2)cc(n[nH]1)c1cscc1
• Canonical SMILES: Oc1cc(nc(n1)C)C1CCCN(C1)C(=O)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C18H19N5O2S/c1-11-19-14(8-17(24)20-11)12-3-2-5-23(9-12)18(25)16-7-15(21-22-16)13-4-6-26-10-13/h4,6-8,10,12H,2-3,5,9H2,1H3,(H,21,22)(H,19,20,24)
• InChIKey: TWJDMDNCDSKHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-{1-[3-(thiophen-3-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC Traditional name: 2-methyl-6-{1-[5-(thiophen-3-yl)-2H-pyrazole-3-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• Synonyms: 2-methyl-6-(1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}-3-piperidinyl)-4-pyrimidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.240371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.6794415
• LogD (pH = 7.4): 2.6734908
• Log P: 2.6795423
• Molar Refractivity: 100.1815 cm^3
• Polarizability: 38.25891 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.58
• LOG S: -2.71
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 3