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

• ChemBase ID: 646494
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(N2C[C@H]3c4n(c(=O)ccc4)C[C@@H](C2)C3)nc(nc2c1cccc2)CCN
• Canonical SMILES: NCCc1nc2ccccc2c(n1)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C21H23N5O/c22-9-8-19-23-17-5-2-1-4-16(17)21(24-19)25-11-14-10-15(13-25)18-6-3-7-20(27)26(18)12-14/h1-7,14-15H,8-13,22H2
• InChIKey: CRTCVKBVCLKJBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-[2-(2-aminoethyl)quinazolin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-[2-(2-aminoethyl)quinazolin-4-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1S,5R)-3-[2-(2-aminoethyl)quinazolin-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): -0.9788208
• LogD (pH = 7.4): 0.16862457
• Log P: 2.1678557
• Molar Refractivity: 108.461 cm^3
• Polarizability: 41.122654 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -3.09
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3