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

• ChemBase ID: 648000
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)N1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)c1nc(nc2c1CCN(C2)C(=O)C)c1ccccn1
• InChI: InChI=1S/C20H26N6O/c1-15(27)26-11-7-16-18(14-26)22-19(17-6-3-4-8-21-17)23-20(16)25-10-5-9-24(2)12-13-25/h3-4,6,8H,5,7,9-14H2,1-2H3
• InChIKey: AVVKZQAEBQFSFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(4-methyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-(4-methyl-1,4-diazepan-1-yl)-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• Synonyms: 7-acetyl-4-(4-methyl-1,4-diazepan-1-yl)-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1259251
• LogD (pH = 7.4): 0.66145366
• Log P: 1.7166405
• Molar Refractivity: 116.8634 cm^3
• Polarizability: 40.590225 Å^3
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.53
• LOG S: -2.33
• Polar Surface Area: 65.46 Å^2
• Rotatable Bonds: 2