2-cyclopropyl-5-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidin-4-ol

• ChemBase ID: 325969
• Molecular Formular: C20H23N3O2S
• Molecular Mass: 369.48052
• Monoisotopic Mass: 369.15109799
• SMILES: c1(C(=O)N2CCC(Sc3ccc(cc3)C)CC2)c(nc(nc1)C1CC1)O
• Canonical SMILES: Cc1ccc(cc1)SC1CCN(CC1)C(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C20H23N3O2S/c1-13-2-6-15(7-3-13)26-16-8-10-23(11-9-16)20(25)17-12-21-18(14-4-5-14)22-19(17)24/h2-3,6-7,12,14,16H,4-5,8-11H2,1H3,(H,21,22,24)
• InChIKey: JRBIVXDADFFWOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidin-4-ol
• IUPAC Traditional name: 2-cyclopropyl-5-{4-[(4-methylphenyl)sulfanyl]piperidine-1-carbonyl}pyrimidin-4-ol
• Synonyms: 2-cyclopropyl-5-({4-[(4-methylphenyl)thio]piperidin-1-yl}carbonyl)pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.891626
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.271644
• LogD (pH = 7.4): 4.2715116
• Log P: 4.271648
• Molar Refractivity: 105.3316 cm^3
• Polarizability: 39.5873 Å^3
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.24
• LOG S: -3.81
• Polar Surface Area: 66.32 Å^2
• Rotatable Bonds: 4