1-(2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

• ChemBase ID: 345150
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: n1c(N2CC(O)CCC2)ccnc1NCc1c(c(c(cn1)C)OC)C
• Canonical SMILES: COc1c(C)cnc(c1C)CNc1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C18H25N5O2/c1-12-9-20-15(13(2)17(12)25-3)10-21-18-19-7-6-16(22-18)23-8-4-5-14(24)11-23/h6-7,9,14,24H,4-5,8,10-11H2,1-3H3,(H,19,21,22)
• InChIKey: OLBKGEZZSGUSHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
• IUPAC Traditional name: 1-(2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol
• Synonyms: 1-(2-{[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]amino}pyrimidin-4-yl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.035932
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.67618126
• LogD (pH = 7.4): 1.983116
• Log P: 2.1367075
• Molar Refractivity: 99.5868 cm^3
• Polarizability: 36.508007 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.46
• LOG S: -3.81
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 5