5-methanesulfonyl-4-(piperidin-3-yl)-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidine

• ChemBase ID: 380112
• Molecular Formular: C19H31N5O2S
• Molecular Mass: 393.54674
• Monoisotopic Mass: 393.21984626
• SMILES: c1(S(=O)(=O)C)c(nc(N2CCC(N3CCCC3)CC2)nc1)C1CNCCC1
• Canonical SMILES: CS(=O)(=O)c1cnc(nc1C1CCCNC1)N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C19H31N5O2S/c1-27(25,26)17-14-21-19(22-18(17)15-5-4-8-20-13-15)24-11-6-16(7-12-24)23-9-2-3-10-23/h14-16,20H,2-13H2,1H3
• InChIKey: RGLANQOSMFQHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methanesulfonyl-4-(piperidin-3-yl)-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidine
• IUPAC Traditional name: 5-methanesulfonyl-4-(piperidin-3-yl)-2-[4-(pyrrolidin-1-yl)piperidin-1-yl]pyrimidine
• Synonyms: 5-(methylsulfonyl)-4-piperidin-3-yl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.604645
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -5.2739267
• LogD (pH = 7.4): -2.24434
• Log P: 0.500333
• Molar Refractivity: 108.9617 cm^3
• Polarizability: 42.245644 Å^3
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -2.1
• Polar Surface Area: 78.43 Å^2
• Rotatable Bonds: 4