4-methyl-2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase ID: 522811
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: n1c([nH]c2c1c(ccc2)C)C1CCN(C(=O)c2cnc(nc2)SC)CC1
• Canonical SMILES: CSc1ncc(cn1)C(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2C
• InChI: InChI=1S/C19H21N5OS/c1-12-4-3-5-15-16(12)23-17(22-15)13-6-8-24(9-7-13)18(25)14-10-20-19(26-2)21-11-14/h3-5,10-11,13H,6-9H2,1-2H3,(H,22,23)
• InChIKey: BYRJKVAXDKQWPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 4-methyl-2-{1-[2-(methylsulfanyl)pyrimidine-5-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• Synonyms: 4-methyl-2-(1-{[2-(methylthio)-5-pyrimidinyl]carbonyl}-4-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.265123
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4917283
• LogD (pH = 7.4): 2.8399546
• Log P: 2.8471775
• Molar Refractivity: 104.4876 cm^3
• Polarizability: 40.444374 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.6
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3