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

• ChemBase ID: 698499
• Molecular Formular: C18H28N4O2
• Molecular Mass: 332.44052
• Monoisotopic Mass: 332.22122616
• SMILES: c12c(ncnc1CCN(CC2)C1CCOCC1)NC[C@@H]1OCCC1
• Canonical SMILES: O1CCC(CC1)N1CCc2c(CC1)ncnc2NC[C@H]1CCCO1
• InChI: InChI=1S/C18H28N4O2/c1-2-15(24-9-1)12-19-18-16-3-7-22(14-5-10-23-11-6-14)8-4-17(16)20-13-21-18/h13-15H,1-12H2,(H,19,20,21)/t15-/m1/s1
• InChIKey: HBEXZCGRXNWBQU-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(oxan-4-yl)-N-[(2R)-oxolan-2-ylmethyl]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: 7-(oxan-4-yl)-N-[(2R)-oxolan-2-ylmethyl]-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: N-[(2R)-tetrahydrofuran-2-ylmethyl]-7-(tetrahydro-2H-pyran-4-yl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.37497
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.4337819
• LogD (pH = 7.4): -0.857946
• Log P: 0.7965161
• Molar Refractivity: 95.9893 cm^3
• Polarizability: 36.032738 Å^3
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.67
• LOG S: -2.9
• Polar Surface Area: 59.51 Å^2
• Rotatable Bonds: 4