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

• ChemBase ID: 664982
• Molecular Formular: C18H23N7
• Molecular Mass: 337.42212
• Monoisotopic Mass: 337.20149377
• SMILES: c1(nc(cc(n1)C)NC)c1c2c(nc(c1)NC1CCNCC1)[nH]cc2
• Canonical SMILES: CNc1cc(C)nc(n1)c1cc(NC2CCNCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C18H23N7/c1-11-9-15(19-2)24-18(22-11)14-10-16(23-12-3-6-20-7-4-12)25-17-13(14)5-8-21-17/h5,8-10,12,20H,3-4,6-7H2,1-2H3,(H,19,22,24)(H2,21,23,25)
• InChIKey: XZSDPMYHPPGZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.630603
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -2.1483521
• LogD (pH = 7.4): -0.70323426
• Log P: 1.8303052
• Molar Refractivity: 112.7781 cm^3
• Polarizability: 38.35799 Å^3
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 1.84
• LOG S: -2.22
• Polar Surface Area: 90.55 Å^2
• Rotatable Bonds: 4