6-(methoxymethyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine

• ChemBase ID: 491924
• Molecular Formular: C16H19N3O
• Molecular Mass: 269.34156
• Monoisotopic Mass: 269.15281224
• SMILES: c1(ncnc(c1)COC)N[C@@H]1c2c(CCC1)cccc2
• Canonical SMILES: COCc1ncnc(c1)N[C@H]1CCCc2c1cccc2
• InChI: InChI=1S/C16H19N3O/c1-20-10-13-9-16(18-11-17-13)19-15-8-4-6-12-5-2-3-7-14(12)15/h2-3,5,7,9,11,15H,4,6,8,10H2,1H3,(H,17,18,19)/t15-/m0/s1
• InChIKey: IZROQXXMEAPKDR-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methoxymethyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine
• IUPAC Traditional name: 6-(methoxymethyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine
• Synonyms: 6-(methoxymethyl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.696156
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.773168
• LogD (pH = 7.4): 2.7873025
• Log P: 2.7874858
• Molar Refractivity: 81.0689 cm^3
• Polarizability: 30.195053 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: 3.0
• LOG S: -2.96
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4