(2R)-2-cyclohexyl-2-hydroxy-1-{4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one

• ChemBase ID: 500748
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: C(=O)(N1CCc2c(ncnc2CC1)NCC=C)[C@@H](C1CCCCC1)O
• Canonical SMILES: C=CCNc1ncnc2c1CCN(CC2)C(=O)[C@@H](C1CCCCC1)O
• InChI: InChI=1S/C19H28N4O2/c1-2-10-20-18-15-8-11-23(12-9-16(15)21-13-22-18)19(25)17(24)14-6-4-3-5-7-14/h2,13-14,17,24H,1,3-12H2,(H,20,21,22)/t17-/m1/s1
• InChIKey: JOAXQILOALOYJJ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-cyclohexyl-2-hydroxy-1-{4-[(prop-2-en-1-yl)amino]-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl}ethan-1-one
• IUPAC Traditional name: (2R)-2-cyclohexyl-2-hydroxy-1-[4-(prop-2-en-1-ylamino)-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• Synonyms: (1R)-2-[4-(allylamino)-5,6,8,9-tetrahydro-7H-pyrimido[4,5-d]azepin-7-yl]-1-cyclohexyl-2-oxoethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.929625
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8300302
• LogD (pH = 7.4): 1.8831532
• Log P: 1.8838767
• Molar Refractivity: 99.8855 cm^3
• Polarizability: 37.428337 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -4.09
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 5