N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase ID: 650752
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n12c(nnc1C(=O)NCC1Cc3c(OC1)c(OC)ccc3)nc(cc2C)C
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)c1nnc2n1c(C)cc(n2)C
• InChI: InChI=1S/C19H21N5O3/c1-11-7-12(2)24-17(22-23-19(24)21-11)18(25)20-9-13-8-14-5-4-6-15(26-3)16(14)27-10-13/h4-7,13H,8-10H2,1-3H3,(H,20,25)
• InChIKey: XKTWOWLZROVNCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• Synonyms: N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]-5,7-dimethyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.276383
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.2604238
• LogD (pH = 7.4): 0.26042393
• Log P: 0.26042444
• Molar Refractivity: 103.1345 cm^3
• Polarizability: 37.375538 Å^3
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.09
• LOG S: -3.66
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 4