2-amino-N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 326952
• Molecular Formular: C19H17N7O
• Molecular Mass: 359.38458
• Monoisotopic Mass: 359.1494582
• SMILES: n1(c2c(CNC(=O)c3c(nc(nc3)N)C)cccn2)cnc2c1cccc2
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCc1cccnc1n1cnc2c1cccc2
• InChI: InChI=1S/C19H17N7O/c1-12-14(10-23-19(20)25-12)18(27)22-9-13-5-4-8-21-17(13)26-11-24-15-6-2-3-7-16(15)26/h2-8,10-11H,9H2,1H3,(H,22,27)(H2,20,23,25)
• InChIKey: QUPVFVNMTRLPLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{[2-(1H-1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-{[2-(1,3-benzodiazol-1-yl)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-{[2-(1H-benzimidazol-1-yl)pyridin-3-yl]methyl}-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.032593
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.22772
• LogD (pH = 7.4): 1.3721788
• Log P: 1.3744329
• Molar Refractivity: 112.6086 cm^3
• Polarizability: 38.730145 Å^3
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.43
• LOG S: -3.04
• Polar Surface Area: 111.61 Å^2
• Rotatable Bonds: 4