N4-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

• ChemBase ID: 846218
• Molecular Formular: C17H15N7
• Molecular Mass: 317.3479
• Monoisotopic Mass: 317.13889352
• SMILES: n1(c2c(CNc3nc(ncc3)N)cccn2)cnc2c1cccc2
• Canonical SMILES: Nc1nccc(n1)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C17H15N7/c18-17-20-9-7-15(23-17)21-10-12-4-3-8-19-16(12)24-11-22-13-5-1-2-6-14(13)24/h1-9,11H,10H2,(H3,18,20,21,23)
• InChIKey: PEGHUQCLHXIPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine
• Synonyms: N~4~-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.848028
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7527273
• LogD (pH = 7.4): 1.9506593
• Log P: 2.2359822
• Molar Refractivity: 104.5493 cm^3
• Polarizability: 35.27196 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.11
• LOG S: -3.32
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 4