1-{4-[(cyclohexylmethyl)amino]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one

• ChemBase ID: 734315
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: n1c(c2c(nc1c1ncccc1)CN(C(=O)C)CC2)NCC1CCCCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCC1CCCCC1)c1ccccn1
• InChI: InChI=1S/C21H27N5O/c1-15(27)26-12-10-17-19(14-26)24-21(18-9-5-6-11-22-18)25-20(17)23-13-16-7-3-2-4-8-16/h5-6,9,11,16H,2-4,7-8,10,12-14H2,1H3,(H,23,24,25)
• InChIKey: SKQHMMDYTWLHKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[(cyclohexylmethyl)amino]-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethan-1-one
• IUPAC Traditional name: 1-{4-[(cyclohexylmethyl)amino]-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl}ethanone
• Synonyms: 7-acetyl-N-(cyclohexylmethyl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 19.646133
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.183039
• LogD (pH = 7.4): 3.1846087
• Log P: 3.1846287
• Molar Refractivity: 117.4581 cm^3
• Polarizability: 40.906246 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -4.08