5-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine

• ChemBase ID: 833491
• Molecular Formular: C18H23N5OS
• Molecular Mass: 357.47312
• Monoisotopic Mass: 357.16233138
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2cnc(nc2)SC)CC1)CC1CC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCC(CC1)c1nccn1CC1CC1
• InChI: InChI=1S/C18H23N5OS/c1-25-18-20-10-15(11-21-18)17(24)22-7-4-14(5-8-22)16-19-6-9-23(16)12-13-2-3-13/h6,9-11,13-14H,2-5,7-8,12H2,1H3
• InChIKey: WVPZJBJLTQFHEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• IUPAC Traditional name: 5-{4-[1-(cyclopropylmethyl)imidazol-2-yl]piperidine-1-carbonyl}-2-(methylsulfanyl)pyrimidine
• Synonyms: 5-({4-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)-2-(methylthio)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2529263
• LogD (pH = 7.4): 1.9027637
• Log P: 1.9332813
• Molar Refractivity: 100.3294 cm^3
• Polarizability: 37.750824 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.81
• LOG S: -2.5
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 5