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

• ChemBase ID: 387099
• Molecular Formular: C20H27N5O
• Molecular Mass: 353.46128
• Monoisotopic Mass: 353.22156051
• SMILES: n1c(nc2c(c1NCCC(C)(C)C)CCN(C2)C(=O)C)c1ncccc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCCC(C)(C)C)c1ccccn1
• InChI: InChI=1S/C20H27N5O/c1-14(26)25-12-8-15-17(13-25)23-19(16-7-5-6-10-21-16)24-18(15)22-11-9-20(2,3)4/h5-7,10H,8-9,11-13H2,1-4H3,(H,22,23,24)
• InChIKey: FSGFGYSXQNVHST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.322151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1011992
• LogD (pH = 7.4): 3.1027782
• Log P: 3.1027982
• Molar Refractivity: 114.6104 cm^3
• Polarizability: 39.793987 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.3
• LOG S: -3.74
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 5