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

• ChemBase ID: 775475
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: n1oc(c(c1C)CCNc1c2c(ncn1)CCNCC2)C
• Canonical SMILES: Cc1onc(c1CCNc1ncnc2c1CCNCC2)C
• InChI: InChI=1S/C15H21N5O/c1-10-12(11(2)21-20-10)4-8-17-15-13-3-6-16-7-5-14(13)18-9-19-15/h9,16H,3-8H2,1-2H3,(H,17,18,19)
• InChIKey: GKKCOAGWBCLYNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-[2-(dimethyl-1,2-oxazol-4-yl)ethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[2-(3,5-dimethylisoxazol-4-yl)ethyl]-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): -2.4423232
• LogD (pH = 7.4): -1.3414595
• Log P: 0.74230427
• Molar Refractivity: 84.5152 cm^3
• Polarizability: 30.402891 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.01
• LOG S: -1.15
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4