1-{2-[(1H-indol-4-ylmethyl)amino]pyrimidin-4-yl}piperidin-4-ol

• ChemBase ID: 465511
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: n1c(N2CCC(CC2)O)ccnc1NCc1c2c([nH]cc2)ccc1
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NCc1cccc2c1cc[nH]2
• InChI: InChI=1S/C18H21N5O/c24-14-6-10-23(11-7-14)17-5-9-20-18(22-17)21-12-13-2-1-3-16-15(13)4-8-19-16/h1-5,8-9,14,19,24H,6-7,10-12H2,(H,20,21,22)
• InChIKey: GHOIJWISXVMGOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(1H-indol-4-ylmethyl)amino]pyrimidin-4-yl}piperidin-4-ol
• IUPAC Traditional name: 1-{2-[(1H-indol-4-ylmethyl)amino]pyrimidin-4-yl}piperidin-4-ol
• Synonyms: 1-{2-[(1H-indol-4-ylmethyl)amino]pyrimidin-4-yl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.627454
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.81543285
• LogD (pH = 7.4): 1.8850298
• Log P: 2.0450957
• Molar Refractivity: 97.0276 cm^3
• Polarizability: 36.550045 Å^3
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.95
• LOG S: -3.22
• Polar Surface Area: 77.07 Å^2
• Rotatable Bonds: 4