5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-4-phenylpyrimidin-2-amine

• ChemBase ID: 738460
• Molecular Formular: C18H22N4OS
• Molecular Mass: 342.45848
• Monoisotopic Mass: 342.15143234
• SMILES: c1(C(=O)N2CC(CSC)CCC2)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C18H22N4OS/c1-24-12-13-6-5-9-22(11-13)17(23)15-10-20-18(19)21-16(15)14-7-3-2-4-8-14/h2-4,7-8,10,13H,5-6,9,11-12H2,1H3,(H2,19,20,21)
• InChIKey: JZGHFNMRMXVJLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-4-phenylpyrimidin-2-amine
• IUPAC Traditional name: 5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-4-phenylpyrimidin-2-amine
• Synonyms: 5-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)-4-phenylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.807054
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6880286
• LogD (pH = 7.4): 2.6892438
• Log P: 2.6892593
• Molar Refractivity: 100.1278 cm^3
• Polarizability: 38.694344 Å^3
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.5
• LOG S: -2.98
• Polar Surface Area: 72.11 Å^2
• Rotatable Bonds: 4