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

• ChemBase ID: 581458
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12c(ncnc1CCN(C(=O)c1cnccc1)CC2)NCC1COCC1
• Canonical SMILES: O=C(c1cccnc1)N1CCc2c(CC1)ncnc2NCC1COCC1
• InChI: InChI=1S/C19H23N5O2/c25-19(15-2-1-6-20-11-15)24-7-3-16-17(4-8-24)22-13-23-18(16)21-10-14-5-9-26-12-14/h1-2,6,11,13-14H,3-5,7-10,12H2,(H,21,22,23)
• InChIKey: PKYJXVRCCPMFBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.279764
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.23656088
• LogD (pH = 7.4): 0.2980764
• Log P: 0.29891226
• Molar Refractivity: 100.6376 cm^3
• Polarizability: 37.0294 Å^3
• Polar Surface Area: 80.24 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: -0.19
• LOG S: -2.92
• Polar Surface Area: 80.24 Å^2
• Rotatable Bonds: 4