N,6-dimethyl-2-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine

• ChemBase ID: 667911
• Molecular Formular: C19H19N7
• Molecular Mass: 345.40106
• Monoisotopic Mass: 345.17019364
• SMILES: c1(nc(cc(n1)C)NC)c1c2c(nc(c1)NCc1ncccc1)[nH]cc2
• Canonical SMILES: CNc1cc(C)nc(n1)c1cc(NCc2ccccn2)nc2c1cc[nH]2
• InChI: InChI=1S/C19H19N7/c1-12-9-16(20-2)25-19(24-12)15-10-17(26-18-14(15)6-8-22-18)23-11-13-5-3-4-7-21-13/h3-10H,11H2,1-2H3,(H,20,24,25)(H2,22,23,26)
• InChIKey: WIHXKBVGGJAWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,6-dimethyl-2-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine
• IUPAC Traditional name: N,6-dimethyl-2-{6-[(pyridin-2-ylmethyl)amino]-1H-pyrrolo[2,3-b]pyridin-4-yl}pyrimidin-4-amine
• Synonyms: 4-[4-methyl-6-(methylamino)-2-pyrimidinyl]-N-(2-pyridinylmethyl)-1H-pyrrolo[2,3-b]pyridin-6-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.626822
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.20769
• LogD (pH = 7.4): 2.8373027
• Log P: 2.855282
• Molar Refractivity: 114.5552 cm^3
• Polarizability: 38.888474 Å^3
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.9
• LOG S: -2.04
• Polar Surface Area: 91.41 Å^2
• Rotatable Bonds: 5