4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine

• ChemBase ID: 322618
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1c(nc(cc1OC)OC)NCC1Cc2c(OCC1)cccc2
• Canonical SMILES: COc1cc(OC)nc(n1)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O3/c1-21-15-10-16(22-2)20-17(19-15)18-11-12-7-8-23-14-6-4-3-5-13(14)9-12/h3-6,10,12H,7-9,11H2,1-2H3,(H,18,19,20)
• InChIKey: VZWOPIDKDGLYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine
• IUPAC Traditional name: 4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine
• Synonyms: 4,6-dimethoxy-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.941144
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2257164
• LogD (pH = 7.4): 3.2658074
• Log P: 3.2663438
• Molar Refractivity: 89.5873 cm^3
• Polarizability: 33.403667 Å^3
• Polar Surface Area: 65.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.7
• LOG S: -3.81
• Polar Surface Area: 65.5 Å^2
• Rotatable Bonds: 5