N-({4-hydroxy-1-[(2-methoxypyrimidin-5-yl)methyl]azepan-4-yl}methyl)cyclopentanecarboxamide

• ChemBase ID: 853499
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: c1(ncc(CN2CCC(CNC(=O)C3CCCC3)(O)CCC2)cn1)OC
• Canonical SMILES: COc1ncc(cn1)CN1CCCC(CC1)(O)CNC(=O)C1CCCC1
• InChI: InChI=1S/C19H30N4O3/c1-26-18-20-11-15(12-21-18)13-23-9-4-7-19(25,8-10-23)14-22-17(24)16-5-2-3-6-16/h11-12,16,25H,2-10,13-14H2,1H3,(H,22,24)
• InChIKey: UQQWQUPXFIABLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({4-hydroxy-1-[(2-methoxypyrimidin-5-yl)methyl]azepan-4-yl}methyl)cyclopentanecarboxamide
• IUPAC Traditional name: N-({4-hydroxy-1-[(2-methoxypyrimidin-5-yl)methyl]azepan-4-yl}methyl)cyclopentanecarboxamide
• Synonyms: N-({4-hydroxy-1-[(2-methoxy-5-pyrimidinyl)methyl]-4-azepanyl}methyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.306511
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2267423
• LogD (pH = 7.4): 0.480838
• Log P: 0.9622343
• Molar Refractivity: 99.9275 cm^3
• Polarizability: 38.759182 Å^3
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.28
• LOG S: -2.91
• Polar Surface Area: 87.58 Å^2
• Rotatable Bonds: 6