(1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 362934
• Molecular Formular: C17H21N5O
• Molecular Mass: 311.38154
• Monoisotopic Mass: 311.17461032
• SMILES: n12c([C@@H]3CN(c4nc(nc(c4)CN)C)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: NCc1nc(C)nc(c1)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C17H21N5O/c1-11-19-14(7-18)6-16(20-11)21-8-12-5-13(10-21)15-3-2-4-17(23)22(15)9-12/h2-4,6,12-13H,5,7-10,18H2,1H3
• InChIKey: XALXKCLBJWKJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1S,5S)-3-[6-(aminomethyl)-2-methylpyrimidin-4-yl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9886554
• LogD (pH = 7.4): -0.30520514
• Log P: 0.78982025
• Molar Refractivity: 92.2749 cm^3
• Polarizability: 33.603172 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.24
• LOG S: -2.99
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 2