2-(butylsulfanyl)-6-[3-(morpholine-4-carbonyl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 844473
• Molecular Formular: C18H29N5O2S
• Molecular Mass: 379.52016
• Monoisotopic Mass: 379.20419619
• SMILES: n1c(N2CC(C(=O)N3CCOCC3)CCC2)cc(nc1SCCCC)N
• Canonical SMILES: CCCCSc1nc(cc(n1)N)N1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C18H29N5O2S/c1-2-3-11-26-18-20-15(19)12-16(21-18)23-6-4-5-14(13-23)17(24)22-7-9-25-10-8-22/h12,14H,2-11,13H2,1H3,(H2,19,20,21)
• InChIKey: RYUSIIDGYVNTEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylsulfanyl)-6-[3-(morpholine-4-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-(butylsulfanyl)-6-[3-(morpholine-4-carbonyl)piperidin-1-yl]pyrimidin-4-amine
• Synonyms: 2-(butylthio)-6-[3-(morpholin-4-ylcarbonyl)piperidin-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9916808
• LogD (pH = 7.4): 2.3333247
• Log P: 2.6958199
• Molar Refractivity: 108.024 cm^3
• Polarizability: 40.136036 Å^3
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -4.54
• Polar Surface Area: 84.58 Å^2
• Rotatable Bonds: 6