2-amino-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 639727
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(C(=O)NCC2c3c(CCO2)cccc3)c(nc(nc1)N)C
• Canonical SMILES: Nc1ncc(c(n1)C)C(=O)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C16H18N4O2/c1-10-13(8-19-16(17)20-10)15(21)18-9-14-12-5-3-2-4-11(12)6-7-22-14/h2-5,8,14H,6-7,9H2,1H3,(H,18,21)(H2,17,19,20)
• InChIKey: ZHTDYAUMGHZDSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092819
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.880378
• LogD (pH = 7.4): 0.8824092
• Log P: 0.88243526
• Molar Refractivity: 84.5712 cm^3
• Polarizability: 31.134598 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -2.5
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 3