N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide

• ChemBase ID: 365878
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: C1(C(=O)N(Cc2cnc(nc2)NC)C)Cc2c(OC1)cccc2
• Canonical SMILES: CNc1ncc(cn1)CN(C(=O)C1COc2c(C1)cccc2)C
• InChI: InChI=1S/C17H20N4O2/c1-18-17-19-8-12(9-20-17)10-21(2)16(22)14-7-13-5-3-4-6-15(13)23-11-14/h3-6,8-9,14H,7,10-11H2,1-2H3,(H,18,19,20)
• InChIKey: FCIXKYUZEKSHHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• IUPAC Traditional name: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}-3,4-dihydro-2H-1-benzopyran-3-carboxamide
• Synonyms: N-methyl-N-{[2-(methylamino)pyrimidin-5-yl]methyl}chromane-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.555777
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2699604
• LogD (pH = 7.4): 1.2715992
• Log P: 1.2716202
• Molar Refractivity: 89.55 cm^3
• Polarizability: 33.32035 Å^3
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.01
• LOG S: -2.34
• Polar Surface Area: 67.35 Å^2
• Rotatable Bonds: 4