N-[(2,3-dimethoxyphenyl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine

• ChemBase ID: 766384
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1c(ncnc1NCc1c(c(OC)ccc1)OC)C1CCNCC1
• Canonical SMILES: COc1c(cccc1OC)CNc1ncnc(c1)C1CCNCC1
• InChI: InChI=1S/C18H24N4O2/c1-23-16-5-3-4-14(18(16)24-2)11-20-17-10-15(21-12-22-17)13-6-8-19-9-7-13/h3-5,10,12-13,19H,6-9,11H2,1-2H3,(H,20,21,22)
• InChIKey: NFXKWDZRBDQNJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethoxyphenyl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(2,3-dimethoxyphenyl)methyl]-6-(piperidin-4-yl)pyrimidin-4-amine
• Synonyms: N-(2,3-dimethoxybenzyl)-6-piperidin-4-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.793692
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.4675983
• LogD (pH = 7.4): -0.709893
• Log P: 1.7610497
• Molar Refractivity: 95.7917 cm^3
• Polarizability: 36.069416 Å^3
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.81
• LOG S: -2.13
• Polar Surface Area: 68.3 Å^2
• Rotatable Bonds: 6