[1-(3-{[4-(propan-2-yl)pyrimidin-2-yl]amino}propyl)piperidin-3-yl]methanol

• ChemBase ID: 375559
• Molecular Formular: C16H28N4O
• Molecular Mass: 292.41972
• Monoisotopic Mass: 292.22631154
• SMILES: n1c(nccc1C(C)C)NCCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCCNc1nccc(n1)C(C)C
• InChI: InChI=1S/C16H28N4O/c1-13(2)15-6-8-18-16(19-15)17-7-4-10-20-9-3-5-14(11-20)12-21/h6,8,13-14,21H,3-5,7,9-12H2,1-2H3,(H,17,18,19)
• InChIKey: HXBKKAXYUDZFGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(3-{[4-(propan-2-yl)pyrimidin-2-yl]amino}propyl)piperidin-3-yl]methanol
• IUPAC Traditional name: (1-{3-[(4-isopropylpyrimidin-2-yl)amino]propyl}piperidin-3-yl)methanol
• Synonyms: (1-{3-[(4-isopropylpyrimidin-2-yl)amino]propyl}piperidin-3-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.321347
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7207011
• LogD (pH = 7.4): -0.10274528
• Log P: 1.4750133
• Molar Refractivity: 87.983 cm^3
• Polarizability: 33.114296 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -2.36
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 7