6-(methoxymethyl)-N-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine

• ChemBase ID: 715026
• Molecular Formular: C17H18N4OS
• Molecular Mass: 326.41602
• Monoisotopic Mass: 326.12013222
• SMILES: n1c(csc1CN(c1cc(ncn1)COC)C)c1ccccc1
• Canonical SMILES: COCc1ncnc(c1)N(Cc1scc(n1)c1ccccc1)C
• InChI: InChI=1S/C17H18N4OS/c1-21(16-8-14(10-22-2)18-12-19-16)9-17-20-15(11-23-17)13-6-4-3-5-7-13/h3-8,11-12H,9-10H2,1-2H3
• InChIKey: NDDZABYZBILMRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-N-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(methoxymethyl)-N-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine
• Synonyms: 6-(methoxymethyl)-N-methyl-N-[(4-phenyl-1,3-thiazol-2-yl)methyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1872072
• LogD (pH = 7.4): 3.198843
• Log P: 3.1989934
• Molar Refractivity: 92.4215 cm^3
• Polarizability: 36.042038 Å^3
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.66
• LOG S: -3.35
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 6