N-(3,4-dihydro-1H-2-benzopyran-1-ylmethyl)-5-ethylpyrimidin-2-amine

• ChemBase ID: 538894
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: c1(ncc(cn1)CC)NCC1c2c(CCO1)cccc2
• Canonical SMILES: CCc1cnc(nc1)NCC1OCCc2c1cccc2
• InChI: InChI=1S/C16H19N3O/c1-2-12-9-17-16(18-10-12)19-11-15-14-6-4-3-5-13(14)7-8-20-15/h3-6,9-10,15H,2,7-8,11H2,1H3,(H,17,18,19)
• InChIKey: DQXYDYBYPYGHSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.0225525
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9344954
• LogD (pH = 7.4): 2.9364183
• Log P: 2.9364429
• Molar Refractivity: 81.1402 cm^3
• Polarizability: 30.122736 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -3.81
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4