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

• ChemBase ID: 604714
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: c12c(ncnc1CCN(Cc1cnccc1)CC2)NCC1OCCC1
• Canonical SMILES: C1COC(C1)CNc1ncnc2c1CCN(CC2)Cc1cccnc1
• InChI: InChI=1S/C19H25N5O/c1-3-15(11-20-7-1)13-24-8-5-17-18(6-9-24)22-14-23-19(17)21-12-16-4-2-10-25-16/h1,3,7,11,14,16H,2,4-6,8-10,12-13H2,(H,21,22,23)
• InChIKey: NOKLZEUAOAYREO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-7-(pyridin-3-ylmethyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 7-(pyridin-3-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.374956
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4191921
• LogD (pH = 7.4): 0.38004532
• Log P: 1.3421308
• Molar Refractivity: 99.9695 cm^3
• Polarizability: 37.38639 Å^3
• Polar Surface Area: 63.17 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: 0.79
• LOG S: -0.04
• Polar Surface Area: 63.17 Å^2
• Rotatable Bonds: 5