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

• ChemBase ID: 572124
• Molecular Formular: C14H15N5
• Molecular Mass: 253.3024
• Monoisotopic Mass: 253.13274551
• SMILES: c12c(ccn1C)c(c1nc(nc(c1)C)NC)ccn2
• Canonical SMILES: CNc1nc(C)cc(n1)c1ccnc2c1ccn2C
• InChI: InChI=1S/C14H15N5/c1-9-8-12(18-14(15-2)17-9)10-4-6-16-13-11(10)5-7-19(13)3/h4-8H,1-3H3,(H,15,17,18)
• InChIKey: HTJRWLUKGTYUFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 16.668184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.798831
• LogD (pH = 7.4): 1.8374587
• Log P: 1.8379731
• Molar Refractivity: 75.9967 cm^3
• Polarizability: 29.676992 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 55.63 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.22