2-{[7-(2-methyl-5-propylpyrimidin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propan-1-ol

• ChemBase ID: 413552
• Molecular Formular: C19H28N6O
• Molecular Mass: 356.46522
• Monoisotopic Mass: 356.23245955
• SMILES: c1(nc(ncc1CCC)C)N1CCc2c(ncnc2CC1)NC(CO)C
• Canonical SMILES: CCCc1cnc(nc1N1CCc2c(CC1)ncnc2NC(CO)C)C
• InChI: InChI=1S/C19H28N6O/c1-4-5-15-10-20-14(3)24-19(15)25-8-6-16-17(7-9-25)21-12-22-18(16)23-13(2)11-26/h10,12-13,26H,4-9,11H2,1-3H3,(H,21,22,23)
• InChIKey: VTOAFCVLSJSUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[7-(2-methyl-5-propylpyrimidin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propan-1-ol
• IUPAC Traditional name: 2-{[7-(2-methyl-5-propylpyrimidin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-yl]amino}propan-1-ol
• Synonyms: 2-{[7-(2-methyl-5-propylpyrimidin-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl]amino}propan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.114499
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8140755
• LogD (pH = 7.4): 2.695477
• Log P: 2.7192163
• Molar Refractivity: 106.3141 cm^3
• Polarizability: 38.460476 Å^3
• Polar Surface Area: 87.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.21
• LOG S: -3.69
• Polar Surface Area: 87.06 Å^2
• Rotatable Bonds: 6