3-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-2-(thiophen-3-ylmethyl)propan-1-ol

• ChemBase ID: 419131
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: n1c(nc(c(c1)C)CC)NCC(Cc1cscc1)CO
• Canonical SMILES: OCC(Cc1cscc1)CNc1ncc(c(n1)CC)C
• InChI: InChI=1S/C15H21N3OS/c1-3-14-11(2)7-16-15(18-14)17-8-13(9-19)6-12-4-5-20-10-12/h4-5,7,10,13,19H,3,6,8-9H2,1-2H3,(H,16,17,18)
• InChIKey: CPYSIXPUJYEHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-2-(thiophen-3-ylmethyl)propan-1-ol
• IUPAC Traditional name: 3-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-2-(thiophen-3-ylmethyl)propan-1-ol
• Synonyms: 3-[(4-ethyl-5-methylpyrimidin-2-yl)amino]-2-(3-thienylmethyl)propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3833885
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.741093
• LogD (pH = 7.4): 2.7544498
• Log P: 2.754623
• Molar Refractivity: 84.4976 cm^3
• Polarizability: 31.19993 Å^3
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.99
• LOG S: -4.29
• Polar Surface Area: 58.04 Å^2
• Rotatable Bonds: 7