1-[4-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one

• ChemBase ID: 459470
• Molecular Formular: C20H28N4O
• Molecular Mass: 340.46252
• Monoisotopic Mass: 340.22631154
• SMILES: c12c(nc(nc1CCN(C(=O)C)CC2)C)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: CC(=O)N1CCc2c(CC1)nc(nc2NCC[C@@H]1C[C@H]2C[C@@H]1C=C2)C
• InChI: InChI=1S/C20H28N4O/c1-13-22-19-7-10-24(14(2)25)9-6-18(19)20(23-13)21-8-5-17-12-15-3-4-16(17)11-15/h3-4,15-17H,5-12H2,1-2H3,(H,21,22,23)/t15-,16+,17-/m1/s1
• InChIKey: LHQHXACHUZKQQN-IXDOHACOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)-2-methyl-5H,6H,7H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethan-1-one
• IUPAC Traditional name: 1-[4-({2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}amino)-2-methyl-5H,6H,8H,9H-pyrimido[4,5-d]azepin-7-yl]ethanone
• Synonyms: 7-acetyl-N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-2-methyl-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7351842
• LogD (pH = 7.4): 2.1439588
• Log P: 2.1527424
• Molar Refractivity: 102.3883 cm^3
• Polarizability: 37.838688 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.36
• LOG S: -3.69
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4