5-{[2-(3-methoxypropyl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine

• ChemBase ID: 666378
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: N1(Cc2cnc(c3sccc3)nc2)C(CCCOC)CCCC1
• Canonical SMILES: COCCCC1CCCCN1Cc1cnc(nc1)c1cccs1
• InChI: InChI=1S/C18H25N3OS/c1-22-10-4-7-16-6-2-3-9-21(16)14-15-12-19-18(20-13-15)17-8-5-11-23-17/h5,8,11-13,16H,2-4,6-7,9-10,14H2,1H3
• InChIKey: GYYDNINQRLIZSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(3-methoxypropyl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• IUPAC Traditional name: 5-{[2-(3-methoxypropyl)piperidin-1-yl]methyl}-2-(thiophen-2-yl)pyrimidine
• Synonyms: 5-{[2-(3-methoxypropyl)-1-piperidinyl]methyl}-2-(2-thienyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.04378025
• LogD (pH = 7.4): 1.7324258
• Log P: 3.2552304
• Molar Refractivity: 105.9317 cm^3
• Polarizability: 37.389477 Å^3
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.81
• LOG S: -3.01
• Polar Surface Area: 38.25 Å^2
• Rotatable Bonds: 7