2-(ethoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 327351
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c1(c2c(nc(n1)COCC)CCNCC2)N(Cc1nocc1)C
• Canonical SMILES: CCOCc1nc2CCNCCc2c(n1)N(Cc1nocc1)C
• InChI: InChI=1S/C16H23N5O2/c1-3-22-11-15-18-14-5-8-17-7-4-13(14)16(19-15)21(2)10-12-6-9-23-20-12/h6,9,17H,3-5,7-8,10-11H2,1-2H3
• InChIKey: VIRCBBUSZKCNHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 2-(ethoxymethyl)-N-methyl-N-(1,2-oxazol-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-(ethoxymethyl)-N-(isoxazol-3-ylmethyl)-N-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.518937
• LogD (pH = 7.4): -0.31500465
• Log P: 1.7576782
• Molar Refractivity: 89.558 cm^3
• Polarizability: 33.17834 Å^3
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.58
• LOG S: -1.0
• Polar Surface Area: 76.31 Å^2
• Rotatable Bonds: 6