4-(2-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)-1-methylpiperidin-4-ol

• ChemBase ID: 562445
• Molecular Formular: C17H26N6O
• Molecular Mass: 330.42794
• Monoisotopic Mass: 330.21680948
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCC1(CCN(CC1)C)O
• Canonical SMILES: CN1CCC(CC1)(O)CCNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C17H26N6O/c1-13-14(12-23(3)21-13)15-4-8-18-16(20-15)19-9-5-17(24)6-10-22(2)11-7-17/h4,8,12,24H,5-7,9-11H2,1-3H3,(H,18,19,20)
• InChIKey: QXBQYQQOVUPMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)-1-methylpiperidin-4-ol
• IUPAC Traditional name: 4-(2-{[4-(1,3-dimethylpyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)-1-methylpiperidin-4-ol
• Synonyms: 4-(2-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}ethyl)-1-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.611418
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.9621708
• LogD (pH = 7.4): -1.2770754
• Log P: 0.11403809
• Molar Refractivity: 107.6196 cm^3
• Polarizability: 37.11501 Å^3
• Polar Surface Area: 79.1 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: 0.54
• LOG S: -1.06
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5