N-(oxolan-3-ylmethyl)-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 514265
• Molecular Formular: C19H24N4O
• Molecular Mass: 324.42006
• Monoisotopic Mass: 324.19501141
• SMILES: n1c(c2c(nc1c1ccccc1)CCNCC2)NCC1COCC1
• Canonical SMILES: c1ccc(cc1)c1nc(NCC2COCC2)c2c(n1)CCNCC2
• InChI: InChI=1S/C19H24N4O/c1-2-4-15(5-3-1)18-22-17-7-10-20-9-6-16(17)19(23-18)21-12-14-8-11-24-13-14/h1-5,14,20H,6-13H2,(H,21,22,23)
• InChIKey: OPYMEVLHTGSUIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-3-ylmethyl)-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(oxolan-3-ylmethyl)-2-phenyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 2-phenyl-N-(tetrahydrofuran-3-ylmethyl)-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): -0.84515816
• LogD (pH = 7.4): 0.338939
• Log P: 2.454446
• Molar Refractivity: 107.9692 cm^3
• Polarizability: 37.133533 Å^3
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.11
• LOG S: -1.51
• Polar Surface Area: 59.07 Å^2
• Rotatable Bonds: 4