N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 837356
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: n1c(nc2c(c1NCCc1c(onc1C)C)CCNCC2)c1occc1
• Canonical SMILES: Cc1onc(c1CCNc1nc(nc2c1CCNCC2)c1ccco1)C
• InChI: InChI=1S/C19H23N5O2/c1-12-14(13(2)26-24-12)6-10-21-18-15-5-8-20-9-7-16(15)22-19(23-18)17-4-3-11-25-17/h3-4,11,20H,5-10H2,1-2H3,(H,21,22,23)
• InChIKey: ONPZBIADDIGFCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-2-(furan-2-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-2-(2-furyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.91532844
• LogD (pH = 7.4): 0.2809897
• Log P: 2.36305
• Molar Refractivity: 112.3172 cm^3
• Polarizability: 37.551758 Å^3
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.95
• LOG S: -1.58
• Polar Surface Area: 89.01 Å^2
• Rotatable Bonds: 5