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

• ChemBase ID: 642087
• Molecular Formular: C19H22N8O
• Molecular Mass: 378.43098
• Monoisotopic Mass: 378.19165736
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Nc1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1)Cn1cncn1
• InChI: InChI=1S/C19H22N8O/c1-13(9-27-12-20-11-22-27)23-18-15-6-8-26(14(2)28)10-17(15)24-19(25-18)16-5-3-4-7-21-16/h3-5,7,11-13H,6,8-10H2,1-2H3,(H,23,24,25)
• InChIKey: SRAUGVGXRFUTRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.921824
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 0.96081036
• LogD (pH = 7.4): 0.9624952
• Log P: 0.9625167
• Molar Refractivity: 128.2984 cm^3
• Polarizability: 39.724022 Å^3
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.07
• LOG S: -3.21
• Polar Surface Area: 101.72 Å^2
• Rotatable Bonds: 5