2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carboxamide

• ChemBase ID: 699986
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: n1c(N2CCN(c3c(C(=O)N)cccn3)CC2)nccc1N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)N1CCN(CC1)c1ncccc1C(=O)N
• InChI: InChI=1S/C18H23N7O2/c19-16(27)14-2-1-5-20-17(14)23-8-10-24(11-9-23)18-21-6-3-15(22-18)25-7-4-13(26)12-25/h1-3,5-6,13,26H,4,7-12H2,(H2,19,27)
• InChIKey: PIPVSTLNFRFLSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carboxamide
• IUPAC Traditional name: 2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carboxamide
• Synonyms: 2-{4-[4-(3-hydroxypyrrolidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.708731
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): -0.51812476
• LogD (pH = 7.4): 0.6515196
• Log P: 0.76283175
• Molar Refractivity: 104.4815 cm^3
• Polarizability: 37.437138 Å^3
• Polar Surface Area: 111.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.22
• LOG S: -3.39
• Polar Surface Area: 111.71 Å^2
• Rotatable Bonds: 4