[1-(3-{[4-(1,3-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino}propyl)piperidin-3-yl]methanol

• ChemBase ID: 639113
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: c1(c(nn(c1)C)C)c1nc(ncc1)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNc1nccc(n1)c1cn(nc1C)C
• InChI: InChI=1S/C18H28N6O/c1-14-16(12-23(2)22-14)17-6-8-20-18(21-17)19-7-4-10-24-9-3-5-15(11-24)13-25/h6,8,12,15,25H,3-5,7,9-11,13H2,1-2H3,(H,19,20,21)
• InChIKey: GDNLTFPZYJXDBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.234272
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4903753
• LogD (pH = 7.4): -0.8777281
• Log P: 0.69242686
• Molar Refractivity: 112.4492 cm^3
• Polarizability: 38.957687 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.12
• LOG S: -1.66
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 7