N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase ID: 516824
• Molecular Formular: C19H19N5
• Molecular Mass: 317.38766
• Monoisotopic Mass: 317.16404563
• SMILES: c1(nc(cc(n1)C)NCc1cc2c(nc1)CCC2)c1cnccc1
• Canonical SMILES: Cc1cc(NCc2cnc3c(c2)CCC3)nc(n1)c1cccnc1
• InChI: InChI=1S/C19H19N5/c1-13-8-18(24-19(23-13)16-5-3-7-20-12-16)22-11-14-9-15-4-2-6-17(15)21-10-14/h3,5,7-10,12H,2,4,6,11H2,1H3,(H,22,23,24)
• InChIKey: SXJNTWQETDRMFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-6-methyl-2-(pyridin-3-yl)pyrimidin-4-amine
• Synonyms: N-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-6-methyl-2-pyridin-3-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.971205
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0170534
• LogD (pH = 7.4): 2.8986573
• Log P: 2.9191551
• Molar Refractivity: 105.9884 cm^3
• Polarizability: 36.003124 Å^3
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -2.52
• Polar Surface Area: 63.59 Å^2
• Rotatable Bonds: 4