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

• ChemBase ID: 691382
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: n1c(nc2c(c1NCCn1cncc1)CCN(C2)C(=O)C)c1cnccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCn1cncc1)c1cccnc1
• InChI: InChI=1S/C19H21N7O/c1-14(27)26-8-4-16-17(12-26)23-18(15-3-2-5-20-11-15)24-19(16)22-7-10-25-9-6-21-13-25/h2-3,5-6,9,11,13H,4,7-8,10,12H2,1H3,(H,22,23,24)
• InChIKey: JABLXTIVELVLLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.897709
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.044729598
• LogD (pH = 7.4): 0.5529305
• Log P: 0.6278636
• Molar Refractivity: 114.0256 cm^3
• Polarizability: 38.753418 Å^3
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.41
• LOG S: -2.81
• Polar Surface Area: 88.83 Å^2
• Rotatable Bonds: 5