N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine

• ChemBase ID: 574169
• Molecular Formular: C19H18N6
• Molecular Mass: 330.38642
• Monoisotopic Mass: 330.15929461
• SMILES: n1(c2c(CNc3nc(cc(n3)C)C)cccn2)cnc2c1cccc2
• Canonical SMILES: Cc1cc(C)nc(n1)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H18N6/c1-13-10-14(2)24-19(23-13)21-11-15-6-5-9-20-18(15)25-12-22-16-7-3-4-8-17(16)25/h3-10,12H,11H2,1-2H3,(H,21,23,24)
• InChIKey: FYQOVCVVJQSBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine
• IUPAC Traditional name: N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4,6-dimethylpyrimidin-2-amine
• Synonyms: N-{[2-(1H-benzimidazol-1-yl)-3-pyridinyl]methyl}-4,6-dimethyl-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.798949
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4317229
• LogD (pH = 7.4): 2.7285795
• Log P: 2.7331908
• Molar Refractivity: 108.7184 cm^3
• Polarizability: 37.67682 Å^3
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.9
• LOG S: -5.33
• Polar Surface Area: 68.52 Å^2
• Rotatable Bonds: 4