5-(hydroxymethyl)-2-methyl-4-({[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}methyl)pyridin-3-ol

• ChemBase ID: 317151
• Molecular Formular: C18H25N5O2
• Molecular Mass: 343.4234
• Monoisotopic Mass: 343.20082507
• SMILES: c1(c(c(ncc1CO)C)O)CNc1nc(nc(c1)C1CCNCC1)C
• Canonical SMILES: OCc1cnc(c(c1CNc1cc(nc(n1)C)C1CCNCC1)O)C
• InChI: InChI=1S/C18H25N5O2/c1-11-18(25)15(14(10-24)8-20-11)9-21-17-7-16(22-12(2)23-17)13-3-5-19-6-4-13/h7-8,13,19,24-25H,3-6,9-10H2,1-2H3,(H,21,22,23)
• InChIKey: CBTBZKFMFGRRAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(hydroxymethyl)-2-methyl-4-({[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}methyl)pyridin-3-ol
• IUPAC Traditional name: 5-(hydroxymethyl)-2-methyl-4-({[2-methyl-6-(piperidin-4-yl)pyrimidin-4-yl]amino}methyl)pyridin-3-ol
• Synonyms: 5-(hydroxymethyl)-2-methyl-4-{[(2-methyl-6-piperidin-4-ylpyrimidin-4-yl)amino]methyl}pyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.680594
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.065288
• LogD (pH = 7.4): -1.2197493
• Log P: -0.115645885
• Molar Refractivity: 98.7211 cm^3
• Polarizability: 36.735775 Å^3
• Polar Surface Area: 103.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 4
• Log P: 0.34
• LOG S: -0.99
• Polar Surface Area: 103.19 Å^2
• Rotatable Bonds: 5