4-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-(propan-2-yl)pyrimidine

• ChemBase ID: 411890
• Molecular Formular: C17H25N5S
• Molecular Mass: 331.4789
• Monoisotopic Mass: 331.18306683
• SMILES: c12C(N(Cc3nc(ncc3)C(C)C)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1ccnc(n1)C(C)C
• InChI: InChI=1S/C17H25N5S/c1-12(2)17-18-7-4-13(21-17)10-22-8-5-14-16(20-11-19-14)15(22)6-9-23-3/h4,7,11-12,15H,5-6,8-10H2,1-3H3,(H,19,20)
• InChIKey: RHPQWQDXKAJGBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-isopropyl-4-({4-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)pyrimidine
• Synonyms: 5-[(2-isopropylpyrimidin-4-yl)methyl]-4-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.999957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2001841
• LogD (pH = 7.4): 2.2891455
• Log P: 2.376333
• Molar Refractivity: 96.4939 cm^3
• Polarizability: 37.058594 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.69
• LOG S: -2.21
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 6