3-[(4-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]phenol

• ChemBase ID: 515863
• Molecular Formular: C21H23N5O
• Molecular Mass: 361.44022
• Monoisotopic Mass: 361.19026038
• SMILES: c1(nc(c2ccncc2)ccn1)NC1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: Oc1cccc(c1)CN1CCC(CC1)Nc1nccc(n1)c1ccncc1
• InChI: InChI=1S/C21H23N5O/c27-19-3-1-2-16(14-19)15-26-12-7-18(8-13-26)24-21-23-11-6-20(25-21)17-4-9-22-10-5-17/h1-6,9-11,14,18,27H,7-8,12-13,15H2,(H,23,24,25)
• InChIKey: LCDXMAGTRLOJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]phenol
• IUPAC Traditional name: 3-[(4-{[4-(pyridin-4-yl)pyrimidin-2-yl]amino}piperidin-1-yl)methyl]phenol
• Synonyms: 3-[(4-{[4-(4-pyridinyl)-2-pyrimidinyl]amino}-1-piperidinyl)methyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.433717
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.099007495
• LogD (pH = 7.4): 1.858689
• Log P: 2.2899437
• Molar Refractivity: 107.514 cm^3
• Polarizability: 41.798843 Å^3
• Polar Surface Area: 74.17 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: 1.88
• LOG S: -2.57
• Polar Surface Area: 74.17 Å^2
• Rotatable Bonds: 5