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

• ChemBase ID: 511225
• Molecular Formular: C18H17N7O
• Molecular Mass: 347.37388
• Monoisotopic Mass: 347.1494582
• SMILES: c12nc(cc(c3nc(nc(c3)OC)N)c1cc[nH]2)NCc1ccncc1
• Canonical SMILES: COc1nc(N)nc(c1)c1cc(NCc2ccncc2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H17N7O/c1-26-16-9-14(23-18(19)25-16)13-8-15(24-17-12(13)4-7-21-17)22-10-11-2-5-20-6-3-11/h2-9H,10H2,1H3,(H2,19,23,25)(H2,21,22,24)
• InChIKey: SKVPFKJYQBFJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.80923
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.9613101
• LogD (pH = 7.4): 2.1886673
• Log P: 2.1920455
• Molar Refractivity: 100.7548 cm^3
• Polarizability: 38.472797 Å^3
• Polar Surface Area: 114.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.63
• LOG S: -1.82
• Polar Surface Area: 114.63 Å^2
• Rotatable Bonds: 5