(2S)-1-[2-(adamantan-1-yl)-4-hydroxypyrimidine-5-carbonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 825592
• Molecular Formular: C20H26N4O3
• Molecular Mass: 370.44544
• Monoisotopic Mass: 370.20049071
• SMILES: C(=O)(N1[C@H](C(=O)N)CCC1)c1c(nc(C23CC4CC(C3)CC(C2)C4)nc1)O
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1cnc(nc1O)C12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H26N4O3/c21-16(25)15-2-1-3-24(15)18(27)14-10-22-19(23-17(14)26)20-7-11-4-12(8-20)6-13(5-11)9-20/h10-13,15H,1-9H2,(H2,21,25)(H,22,23,26)/t11?,12?,13?,15-,20?/m0/s1
• InChIKey: LSBLKSUSOGEJLI-FPPPDMRGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[2-(adamantan-1-yl)-4-hydroxypyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-[2-(adamantan-1-yl)-4-hydroxypyrimidine-5-carbonyl]pyrrolidine-2-carboxamide
• Synonyms: 1-{[2-(1-adamantyl)-4-hydroxypyrimidin-5-yl]carbonyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.855108
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.631295
• LogD (pH = 7.4): 2.6311502
• Log P: 2.6312983
• Molar Refractivity: 99.4506 cm^3
• Polarizability: 37.880085 Å^3
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.1
• LOG S: -3.3
• Polar Surface Area: 109.41 Å^2
• Rotatable Bonds: 3