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

• ChemBase ID: 693040
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1cnccc1)NC(c1ncc[nH]1)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC(c1ncc[nH]1)C)c1cccnc1
• InChI: InChI=1S/C19H21N7O/c1-12(17-21-7-8-22-17)23-19-15-5-9-26(13(2)27)11-16(15)24-18(25-19)14-4-3-6-20-10-14/h3-4,6-8,10,12H,5,9,11H2,1-2H3,(H,21,22)(H,23,24,25)
• InChIKey: KCTSFKXJBPKJSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.540698
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.4003961
• LogD (pH = 7.4): 1.021962
• Log P: 1.0441349
• Molar Refractivity: 113.4734 cm^3
• Polarizability: 38.830975 Å^3
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.52
• LOG S: -2.72
• Polar Surface Area: 99.69 Å^2
• Rotatable Bonds: 4