4-(5-methylpyridin-2-yl)-1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-ol

• ChemBase ID: 442962
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(ncc(CN2CCC(c3ncc(cc3)C)(CC2)O)cn1)NCC1OCCC1
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)Cc1cnc(nc1)NCC1CCCO1
• InChI: InChI=1S/C21H29N5O2/c1-16-4-5-19(22-11-16)21(27)6-8-26(9-7-21)15-17-12-23-20(24-13-17)25-14-18-3-2-10-28-18/h4-5,11-13,18,27H,2-3,6-10,14-15H2,1H3,(H,23,24,25)
• InChIKey: RENULDZMAXGEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methylpyridin-2-yl)-1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-ol
• IUPAC Traditional name: 4-(5-methylpyridin-2-yl)-1-({2-[(oxolan-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-ol
• Synonyms: 4-(5-methylpyridin-2-yl)-1-({2-[(tetrahydrofuran-2-ylmethyl)amino]pyrimidin-5-yl}methyl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.374407
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7092611
• LogD (pH = 7.4): 0.9002106
• Log P: 1.2091861
• Molar Refractivity: 110.3983 cm^3
• Polarizability: 41.7719 Å^3
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.79
• LOG S: -0.31
• Polar Surface Area: 83.4 Å^2
• Rotatable Bonds: 6