3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(2-methyl-2H-1,2,3-triazol-4-yl)benzamide

• ChemBase ID: 712306
• Molecular Formular: C17H20N8O
• Molecular Mass: 352.3937
• Monoisotopic Mass: 352.1760073
• SMILES: n1c(NC(=O)c2cc(CN(Cc3cnc(nc3)N)C)ccc2)cnn1C
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1cccc(c1)C(=O)Nc1cnn(n1)C
• InChI: InChI=1S/C17H20N8O/c1-24(11-13-7-19-17(18)20-8-13)10-12-4-3-5-14(6-12)16(26)22-15-9-21-25(2)23-15/h3-9H,10-11H2,1-2H3,(H2,18,19,20)(H,22,23,26)
• InChIKey: MDOZEQCYESBTOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(2-methyl-2H-1,2,3-triazol-4-yl)benzamide
• IUPAC Traditional name: 3-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(2-methyl-1,2,3-triazol-4-yl)benzamide
• Synonyms: 3-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-N-(2-methyl-2H-1,2,3-triazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.623207
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.6553537
• LogD (pH = 7.4): 0.8081123
• Log P: 1.0039676
• Molar Refractivity: 114.203 cm^3
• Polarizability: 36.62903 Å^3
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.01
• LOG S: -3.09
• Polar Surface Area: 114.85 Å^2
• Rotatable Bonds: 6