N,N,4-trimethyl-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyrimidin-2-amine

• ChemBase ID: 402673
• Molecular Formular: C17H27N5OS
• Molecular Mass: 349.49418
• Monoisotopic Mass: 349.19363151
• SMILES: c1(C(=O)N2CCC(N3CCSCC3)CC2)c(nc(nc1)N(C)C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)N1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C17H27N5OS/c1-13-15(12-18-17(19-13)20(2)3)16(23)22-6-4-14(5-7-22)21-8-10-24-11-9-21/h12,14H,4-11H2,1-3H3
• InChIKey: FSDQBVRTCVHTMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N,4-trimethyl-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• IUPAC Traditional name: N,N,4-trimethyl-5-[4-(thiomorpholin-4-yl)piperidine-1-carbonyl]pyrimidin-2-amine
• Synonyms: N,N,4-trimethyl-5-[(4-thiomorpholin-4-ylpiperidin-1-yl)carbonyl]pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.281512
• LogD (pH = 7.4): -0.5437996
• Log P: 0.6538928
• Molar Refractivity: 101.3714 cm^3
• Polarizability: 37.674416 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -2.79
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3