N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]thian-4-amine

• ChemBase ID: 328089
• Molecular Formular: C14H22N2S
• Molecular Mass: 250.40288
• Monoisotopic Mass: 250.15036971
• SMILES: N(C(Cc1ncccc1)C)(C1CCSCC1)C
• Canonical SMILES: CN(C(Cc1ccccn1)C)C1CCSCC1
• InChI: InChI=1S/C14H22N2S/c1-12(11-13-5-3-4-8-15-13)16(2)14-6-9-17-10-7-14/h3-5,8,12,14H,6-7,9-11H2,1-2H3
• InChIKey: IDLDVYLXHRCTIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]thian-4-amine
• IUPAC Traditional name: N-methyl-N-[1-(pyridin-2-yl)propan-2-yl]thian-4-amine
• Synonyms: N-methyl-N-(1-methyl-2-pyridin-2-ylethyl)tetrahydro-2H-thiopyran-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.1419444
• LogD (pH = 7.4): 0.023402033
• Log P: 2.2846901
• Molar Refractivity: 75.4929 cm^3
• Polarizability: 29.80849 Å^3
• Polar Surface Area: 16.13 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: 1.61
• LOG S: -0.09
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 4