N-(oxolan-2-ylmethyl)-7-(1H-pyrazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine

• ChemBase ID: 490439
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: c1(C(=O)N2CCc3c(ncnc3CC2)NCC2OCCC2)n[nH]cc1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCc2c(CC1)ncnc2NCC1CCCO1
• InChI: InChI=1S/C17H22N6O2/c24-17(15-3-6-21-22-15)23-7-4-13-14(5-8-23)19-11-20-16(13)18-10-12-2-1-9-25-12/h3,6,11-12H,1-2,4-5,7-10H2,(H,21,22)(H,18,19,20)
• InChIKey: IDPAHFQDGFMRHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-7-(1H-pyrazole-3-carbonyl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-7-(1H-pyrazole-3-carbonyl)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-4-amine
• Synonyms: 7-(1H-pyrazol-3-ylcarbonyl)-N-(tetrahydrofuran-2-ylmethyl)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.319475
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5513934
• LogD (pH = 7.4): 0.60517544
• Log P: 0.60643315
• Molar Refractivity: 95.7709 cm^3
• Polarizability: 34.77899 Å^3
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.12
• LOG S: -2.05
• Polar Surface Area: 96.03 Å^2
• Rotatable Bonds: 4