3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(3-methyl-1,2-thiazol-5-yl)benzamide

• ChemBase ID: 697898
• Molecular Formular: C18H20N6OS
• Molecular Mass: 368.456
• Monoisotopic Mass: 368.14193029
• SMILES: c1(NC(=O)c2cc(CN(Cc3cnc(nc3)N)C)ccc2)cc(ns1)C
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1cccc(c1)C(=O)Nc1snc(c1)C
• InChI: InChI=1S/C18H20N6OS/c1-12-6-16(26-23-12)22-17(25)15-5-3-4-13(7-15)10-24(2)11-14-8-20-18(19)21-9-14/h3-9H,10-11H2,1-2H3,(H,22,25)(H2,19,20,21)
• InChIKey: XATOZGYURRXBIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(3-methyl-1,2-thiazol-5-yl)benzamide
• IUPAC Traditional name: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(3-methyl-1,2-thiazol-5-yl)benzamide
• Synonyms: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-N-(3-methylisothiazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.441961
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2628787
• LogD (pH = 7.4): 1.727948
• Log P: 1.9243298
• Molar Refractivity: 105.7499 cm^3
• Polarizability: 38.490612 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.47
• LOG S: -3.15
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6