2-amino-1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase ID: 563629
• Molecular Formular: C19H22N6O
• Molecular Mass: 350.41758
• Monoisotopic Mass: 350.18550935
• SMILES: c1(nc(nc2c1CCN(C(=O)CN)CC2)c1ccncc1)N1CC=CC1
• Canonical SMILES: NCC(=O)N1CCc2c(CC1)c(nc(n2)c1ccncc1)N1CC=CC1
• InChI: InChI=1S/C19H22N6O/c20-13-17(26)24-11-5-15-16(6-12-24)22-18(14-3-7-21-8-4-14)23-19(15)25-9-1-2-10-25/h1-4,7-8H,5-6,9-13,20H2
• InChIKey: FWUNXROTGRUNRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC Traditional name: 2-amino-1-[4-(2,5-dihydropyrrol-1-yl)-2-(pyridin-4-yl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• Synonyms: 2-[4-(2,5-dihydro-1H-pyrrol-1-yl)-2-pyridin-4-yl-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.5020955
• LogD (pH = 7.4): 0.2737103
• Log P: 1.0789316
• Molar Refractivity: 112.7286 cm^3
• Polarizability: 38.500145 Å^3
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.11
• LOG S: -3.16
• Polar Surface Area: 88.24 Å^2
• Rotatable Bonds: 3