2-{4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazin-1-yl}ethan-1-ol

• ChemBase ID: 475083
• Molecular Formular: C19H26N6O
• Molecular Mass: 354.44934
• Monoisotopic Mass: 354.21680948
• SMILES: n1c(c2c(nc1c1cnccc1)CCNCC2)N1CCN(CC1)CCO
• Canonical SMILES: OCCN1CCN(CC1)c1nc(nc2c1CCNCC2)c1cccnc1
• InChI: InChI=1S/C19H26N6O/c26-13-12-24-8-10-25(11-9-24)19-16-3-6-20-7-4-17(16)22-18(23-19)15-2-1-5-21-14-15/h1-2,5,14,20,26H,3-4,6-13H2
• InChIKey: OVSRYXAGSPURIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[2-(pyridin-3-yl)-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-4-yl]piperazin-1-yl}ethanol
• Synonyms: 2-[4-(2-pyridin-3-yl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-yl)piperazin-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593098
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -4.083384
• LogD (pH = 7.4): -1.33231
• Log P: 1.0342746
• Molar Refractivity: 113.7958 cm^3
• Polarizability: 39.5272 Å^3
• Polar Surface Area: 77.41 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: 0.14
• LOG S: -0.9
• Polar Surface Area: 77.41 Å^2
• Rotatable Bonds: 4