N2-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-N4-ethyl-N4-methylpyrimidine-2,4-diamine

• ChemBase ID: 511538
• Molecular Formular: C16H21N5
• Molecular Mass: 283.37144
• Monoisotopic Mass: 283.1796957
• SMILES: n1c(N(CC)C)ccnc1NCc1cc2c(nc1)CCC2
• Canonical SMILES: CCN(c1ccnc(n1)NCc1cnc2c(c1)CCC2)C
• InChI: InChI=1S/C16H21N5/c1-3-21(2)15-7-8-17-16(20-15)19-11-12-9-13-5-4-6-14(13)18-10-12/h7-10H,3-6,11H2,1-2H3,(H,17,19,20)
• InChIKey: MICXZHVPRUKDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-N4-ethyl-N4-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-{5H,6H,7H-cyclopenta[b]pyridin-3-ylmethyl}-N4-ethyl-N4-methylpyrimidine-2,4-diamine
• Synonyms: N~2~-(6,7-dihydro-5H-cyclopenta[b]pyridin-3-ylmethyl)-N~4~-ethyl-N~4~-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.751333
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0259159
• LogD (pH = 7.4): 2.4712029
• Log P: 2.6490111
• Molar Refractivity: 87.2659 cm^3
• Polarizability: 31.510916 Å^3
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -2.44
• Polar Surface Area: 53.94 Å^2
• Rotatable Bonds: 5