N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 635855
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)c1cnc(nc1)NC)CO
• Canonical SMILES: OC[C@H](Cc1c[nH]c2c1cccc2)NC(=O)c1cnc(nc1)NC
• InChI: InChI=1S/C17H19N5O2/c1-18-17-20-8-12(9-21-17)16(24)22-13(10-23)6-11-7-19-15-5-3-2-4-14(11)15/h2-5,7-9,13,19,23H,6,10H2,1H3,(H,22,24)(H,18,20,21)/t13-/m0/s1
• InChIKey: VETRYVFGNRHHET-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: N-[(1S)-2-hydroxy-1-(1H-indol-3-ylmethyl)ethyl]-2-(methylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.776591
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.7570811
• LogD (pH = 7.4): 0.757176
• Log P: 0.75717735
• Molar Refractivity: 93.2538 cm^3
• Polarizability: 35.291874 Å^3
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.27
• LOG S: -3.11
• Polar Surface Area: 102.93 Å^2
• Rotatable Bonds: 6