2-cyclopropyl-5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol

• ChemBase ID: 726514
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: c1(C(=O)N2CC(C(=O)c3sccc3)CCC2)c(nc(nc1)C1CC1)O
• Canonical SMILES: O=C(c1cnc(nc1O)C1CC1)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C18H19N3O3S/c22-15(14-4-2-8-25-14)12-3-1-7-21(10-12)18(24)13-9-19-16(11-5-6-11)20-17(13)23/h2,4,8-9,11-12H,1,3,5-7,10H2,(H,19,20,23)
• InChIKey: DLDQTOUZXUNDAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-cyclopropyl-5-[3-(thiophene-2-carbonyl)piperidine-1-carbonyl]pyrimidin-4-ol
• Synonyms: {1-[(2-cyclopropyl-4-hydroxypyrimidin-5-yl)carbonyl]piperidin-3-yl}(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.891072
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2621813
• LogD (pH = 7.4): 3.2620487
• Log P: 3.262185
• Molar Refractivity: 94.847 cm^3
• Polarizability: 35.414005 Å^3
• Polar Surface Area: 83.39 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: 0.54
• LOG S: -2.27
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 4