4-hydroxy-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide

• ChemBase ID: 780610
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: n1c(c(C(=O)NC2CCN(CC3OCCC3)CC2)cnc1c1ccccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccc1)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H26N4O3/c26-20(18-13-22-19(24-21(18)27)15-5-2-1-3-6-15)23-16-8-10-25(11-9-16)14-17-7-4-12-28-17/h1-3,5-6,13,16-17H,4,7-12,14H2,(H,23,26)(H,22,24,27)
• InChIKey: WSQUUUZFXMJCJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-2-phenyl-N-[1-(tetrahydrofuran-2-ylmethyl)piperidin-4-yl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.841743
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.13015287
• LogD (pH = 7.4): 1.6483481
• Log P: 2.7591276
• Molar Refractivity: 118.1087 cm^3
• Polarizability: 41.4389 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.42
• LOG S: -3.2
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 5