7-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one

• ChemBase ID: 389612
• Molecular Formular: C18H16N6O2
• Molecular Mass: 348.35864
• Monoisotopic Mass: 348.13347378
• SMILES: c12c(=O)[nH]cnc1CCN(C(=O)c1cnc(nc1)c1cnccc1)CC2
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCc2c(CC1)nc[nH]c2=O
• InChI: InChI=1S/C18H16N6O2/c25-17-14-3-6-24(7-4-15(14)22-11-23-17)18(26)13-9-20-16(21-10-13)12-2-1-5-19-8-12/h1-2,5,8-11H,3-4,6-7H2,(H,22,23,25)
• InChIKey: UKMYLOYMJIPFBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-one
• IUPAC Traditional name: 7-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3H,5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-one
• Synonyms: 7-{[2-(3-pyridinyl)-5-pyrimidinyl]carbonyl}-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.374114
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.27919096
• LogD (pH = 7.4): -0.27510318
• Log P: -0.27080855
• Molar Refractivity: 106.2999 cm^3
• Polarizability: 35.750187 Å^3
• Polar Surface Area: 100.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.97
• LOG S: -2.22
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 2