2-{4-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}ethan-1-ol

• ChemBase ID: 494731
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: c1(nc(nc2c1CCNCC2)c1ccncc1)N1CC(OCC1)CCO
• Canonical SMILES: OCCC1OCCN(C1)c1nc(nc2c1CCNCC2)c1ccncc1
• InChI: InChI=1S/C19H25N5O2/c25-11-5-15-13-24(10-12-26-15)19-16-3-8-21-9-4-17(16)22-18(23-19)14-1-6-20-7-2-14/h1-2,6-7,15,21,25H,3-5,8-13H2
• InChIKey: VISQVYMQCZIDHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[2-(pyridin-4-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]morpholin-2-yl}ethanol
• Synonyms: 2-[4-(2-pyridin-4-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)morpholin-2-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.8879175
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.245357
• LogD (pH = 7.4): -1.0581987
• Log P: 1.0481071
• Molar Refractivity: 111.3558 cm^3
• Polarizability: 38.692326 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.41
• LOG S: -1.13
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 4