5-methanesulfonyl-2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidin-4-amine

• ChemBase ID: 564875
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCC(N1CCOCC1)c1ncccc1)C
• Canonical SMILES: Cc1ncc(c(n1)NCC(c1ccccn1)N1CCOCC1)S(=O)(=O)C
• InChI: InChI=1S/C17H23N5O3S/c1-13-19-12-16(26(2,23)24)17(21-13)20-11-15(14-5-3-4-6-18-14)22-7-9-25-10-8-22/h3-6,12,15H,7-11H2,1-2H3,(H,19,20,21)
• InChIKey: HMFINTWHKQCUOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidin-4-amine
• IUPAC Traditional name: 5-methanesulfonyl-2-methyl-N-[2-(morpholin-4-yl)-2-(pyridin-2-yl)ethyl]pyrimidin-4-amine
• Synonyms: 2-methyl-5-(methylsulfonyl)-N-(2-morpholin-4-yl-2-pyridin-2-ylethyl)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.952148
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 0.112994425
• LogD (pH = 7.4): 0.1283127
• Log P: 0.12851161
• Molar Refractivity: 100.63 cm^3
• Polarizability: 38.69914 Å^3
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.04
• LOG S: 0.15
• Polar Surface Area: 97.31 Å^2
• Rotatable Bonds: 6