1-[2-(pyridin-4-yl)-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one

• ChemBase ID: 679111
• Molecular Formular: C20H25N5O
• Molecular Mass: 351.4454
• Monoisotopic Mass: 351.20591045
• SMILES: c1(nc(nc2c1CCN(C(=O)CC)CC2)c1ccncc1)N1CCCC1
• Canonical SMILES: CCC(=O)N1CCc2c(CC1)c(nc(n2)c1ccncc1)N1CCCC1
• InChI: InChI=1S/C20H25N5O/c1-2-18(26)24-13-7-16-17(8-14-24)22-19(15-5-9-21-10-6-15)23-20(16)25-11-3-4-12-25/h5-6,9-10H,2-4,7-8,11-14H2,1H3
• InChIKey: NWCXRTQKAVASEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(pyridin-4-yl)-4-(pyrrolidin-1-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• IUPAC Traditional name: 1-[2-(pyridin-4-yl)-4-(pyrrolidin-1-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]propan-1-one
• Synonyms: 7-propionyl-2-pyridin-4-yl-4-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5875347
• LogD (pH = 7.4): 2.6431975
• Log P: 2.6439538
• Molar Refractivity: 113.1872 cm^3
• Polarizability: 39.056454 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -3.2
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3