3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

• ChemBase ID: 688785
• Molecular Formular: C21H25N5O2
• Molecular Mass: 379.4555
• Monoisotopic Mass: 379.20082507
• SMILES: c12n(c(c(c(n1)C)CCC(=O)NCC1Cc3c(OCC1)cccc3)C)ncn2
• Canonical SMILES: O=C(CCc1c(C)nc2n(c1C)ncn2)NCC1CCOc2c(C1)cccc2
• InChI: InChI=1S/C21H25N5O2/c1-14-18(15(2)26-21(25-14)23-13-24-26)7-8-20(27)22-12-16-9-10-28-19-6-4-3-5-17(19)11-16/h3-6,13,16H,7-12H2,1-2H3,(H,22,27)
• InChIKey: MFIDHXKKXJUBCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• IUPAC Traditional name: 3-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl}-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide
• Synonyms: 3-(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2,3,4,5-tetrahydro-1-benzoxepin-4-ylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.344476
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2340047
• LogD (pH = 7.4): 2.2340062
• Log P: 2.2340062
• Molar Refractivity: 119.1454 cm^3
• Polarizability: 40.53094 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.56
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 5