N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-N-(1,3-thiazol-5-ylmethyl)cyclopropanamine

• ChemBase ID: 763444
• Molecular Formular: C19H20N4S
• Molecular Mass: 336.4539
• Monoisotopic Mass: 336.14086766
• SMILES: N(C1CC1)(Cc1scnc1)Cc1cnc(nc1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1ncc(cn1)CN(C1CC1)Cc1cncs1
• InChI: InChI=1S/C19H20N4S/c1-14-3-2-4-16(7-14)19-21-8-15(9-22-19)11-23(17-5-6-17)12-18-10-20-13-24-18/h2-4,7-10,13,17H,5-6,11-12H2,1H3
• InChIKey: BKVNOWUEPQDYRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-N-(1,3-thiazol-5-ylmethyl)cyclopropanamine
• IUPAC Traditional name: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-N-(1,3-thiazol-5-ylmethyl)cyclopropanamine
• Synonyms: N-{[2-(3-methylphenyl)pyrimidin-5-yl]methyl}-N-(1,3-thiazol-5-ylmethyl)cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4879887
• LogD (pH = 7.4): 3.6392076
• Log P: 3.719384
• Molar Refractivity: 108.5336 cm^3
• Polarizability: 37.95431 Å^3
• Polar Surface Area: 41.91 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: 2.58
• LOG S: -2.85
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 6