2-amino-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-4-phenylpyrimidine-5-carboxamide

• ChemBase ID: 735729
• Molecular Formular: C19H25N5OS
• Molecular Mass: 371.4997
• Monoisotopic Mass: 371.17798145
• SMILES: c1(C(=O)NC2CCN(CC2)CCSC)c(nc(nc1)N)c1ccccc1
• Canonical SMILES: CSCCN1CCC(CC1)NC(=O)c1cnc(nc1c1ccccc1)N
• InChI: InChI=1S/C19H25N5OS/c1-26-12-11-24-9-7-15(8-10-24)22-18(25)16-13-21-19(20)23-17(16)14-5-3-2-4-6-14/h2-6,13,15H,7-12H2,1H3,(H,22,25)(H2,20,21,23)
• InChIKey: YFIIIKDQBAXGAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-4-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-{1-[2-(methylsulfanyl)ethyl]piperidin-4-yl}-4-phenylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-{1-[2-(methylthio)ethyl]piperidin-4-yl}-4-phenylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.633729
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1797631
• LogD (pH = 7.4): 0.53497326
• Log P: 1.8261628
• Molar Refractivity: 108.685 cm^3
• Polarizability: 42.06378 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -3.23
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 6