N-({7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methoxy-2-phenylacetamide

• ChemBase ID: 650624
• Molecular Formular: C27H33N5O3
• Molecular Mass: 475.58262
• Monoisotopic Mass: 475.25833994
• SMILES: n1(nc(cc1C)C)CCC(=O)N1Cc2c(c(CNC(=O)C(c3ccccc3)OC)c(nc2)C)CC1
• Canonical SMILES: COC(c1ccccc1)C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)CCn1nc(cc1C)C
• InChI: InChI=1S/C27H33N5O3/c1-18-14-19(2)32(30-18)13-11-25(33)31-12-10-23-22(17-31)15-28-20(3)24(23)16-29-27(34)26(35-4)21-8-6-5-7-9-21/h5-9,14-15,26H,10-13,16-17H2,1-4H3,(H,29,34)
• InChIKey: XMQTXYHQYRKWJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methoxy-2-phenylacetamide
• IUPAC Traditional name: N-({7-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-methoxy-2-phenylacetamide
• Synonyms: N-({7-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-methoxy-2-phenylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.638972
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2985592
• LogD (pH = 7.4): 1.4697131
• Log P: 1.4724252
• Molar Refractivity: 146.1875 cm^3
• Polarizability: 51.499294 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.46
• LOG S: -5.42
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7