10-methoxy-5-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

• ChemBase ID: 724885
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: c1(c2nc(N3Cc4c(OCCC3)c(OC)ccc4)ncc2C)cn(nc1)C
• Canonical SMILES: COc1cccc2c1OCCCN(C2)c1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C20H23N5O2/c1-14-10-21-20(23-18(14)16-11-22-24(2)12-16)25-8-5-9-27-19-15(13-25)6-4-7-17(19)26-3/h4,6-7,10-12H,5,8-9,13H2,1-3H3
• InChIKey: HCMRHEWXRQXYPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methoxy-5-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine
• IUPAC Traditional name: 10-methoxy-5-[5-methyl-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2,3,4,6-tetrahydro-1,5-benzoxazocine
• Synonyms: 10-methoxy-5-[5-methyl-4-(1-methyl-1H-pyrazol-4-yl)-2-pyrimidinyl]-3,4,5,6-tetrahydro-2H-1,5-benzoxazocine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.1075475
• LogD (pH = 7.4): 3.108476
• Log P: 3.1084878
• Molar Refractivity: 116.2411 cm^3
• Polarizability: 40.390087 Å^3
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.21
• LOG S: -4.6
• Polar Surface Area: 65.3 Å^2
• Rotatable Bonds: 3