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

• ChemBase ID: 357389
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC1CCCCCC1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC1CCCCCC1)c1ccccn1
• InChI: InChI=1S/C21H27N5O/c1-15(27)26-13-11-17-19(14-26)24-21(18-10-6-7-12-22-18)25-20(17)23-16-8-4-2-3-5-9-16/h6-7,10,12,16H,2-5,8-9,11,13-14H2,1H3,(H,23,24,25)
• InChIKey: PTBGPBFVNCCJQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.928667
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2856867
• LogD (pH = 7.4): 3.2871735
• Log P: 3.2871923
• Molar Refractivity: 117.3283 cm^3
• Polarizability: 40.906178 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -4.11
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 3