5-{2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 710619
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: c1(c(=O)[nH]c(nc1)C)CC(=O)N1C[C@H]([C@H](C1)CO)CN1CCCCCC1
• Canonical SMILES: OC[C@H]1CN(C[C@H]1CN1CCCCCC1)C(=O)Cc1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H30N4O3/c1-14-20-9-15(19(26)21-14)8-18(25)23-11-16(17(12-23)13-24)10-22-6-4-2-3-5-7-22/h9,16-17,24H,2-8,10-13H2,1H3,(H,20,21,26)/t16-,17-/m1/s1
• InChIKey: QGSKQJVUIGGCBD-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{2-[(3R,4R)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-{2-[(3R*,4R*)-3-(azepan-1-ylmethyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl}-2-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.130107
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4270005
• LogD (pH = 7.4): -3.3101802
• Log P: -1.7827542
• Molar Refractivity: 100.2026 cm^3
• Polarizability: 38.60847 Å^3
• Polar Surface Area: 85.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.09
• LOG S: -3.23
• Polar Surface Area: 89.53 Å^2
• Rotatable Bonds: 5