4-cyclopropyl-6-{3-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidine

• ChemBase ID: 331127
• Molecular Formular: C14H21N3S
• Molecular Mass: 263.40164
• Monoisotopic Mass: 263.14561869
• SMILES: c1(N2CC(CSC)CCC2)cc(C2CC2)ncn1
• Canonical SMILES: CSCC1CCCN(C1)c1ncnc(c1)C1CC1
• InChI: InChI=1S/C14H21N3S/c1-18-9-11-3-2-6-17(8-11)14-7-13(12-4-5-12)15-10-16-14/h7,10-12H,2-6,8-9H2,1H3
• InChIKey: QJUWYUHXHKXWHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclopropyl-6-{3-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidine
• IUPAC Traditional name: 4-cyclopropyl-6-{3-[(methylsulfanyl)methyl]piperidin-1-yl}pyrimidine
• Synonyms: 4-cyclopropyl-6-{3-[(methylthio)methyl]piperidin-1-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8021753
• LogD (pH = 7.4): 3.1160147
• Log P: 3.121999
• Molar Refractivity: 78.5782 cm^3
• Polarizability: 29.611734 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.54
• LOG S: -3.96
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 4