N-benzyl-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine

• ChemBase ID: 495388
• Molecular Formular: C18H21N5S
• Molecular Mass: 339.45784
• Monoisotopic Mass: 339.1517667
• SMILES: n1c(csc1C)CN(Cc1cnc(nc1)NCc1ccccc1)C
• Canonical SMILES: CN(Cc1csc(n1)C)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C18H21N5S/c1-14-22-17(13-24-14)12-23(2)11-16-9-20-18(21-10-16)19-8-15-6-4-3-5-7-15/h3-7,9-10,13H,8,11-12H2,1-2H3,(H,19,20,21)
• InChIKey: QYNNXWCYINHAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine
• Synonyms: N-benzyl-5-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624554
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7820852
• LogD (pH = 7.4): 2.4351323
• Log P: 2.454972
• Molar Refractivity: 99.7569 cm^3
• Polarizability: 37.28304 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.51
• LOG S: -2.81
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 7