5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 825638
• Molecular Formular: C17H26N4O3
• Molecular Mass: 334.41334
• Monoisotopic Mass: 334.20049071
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C17H26N4O3/c1-11-9-21(10-12(2)24-11)14-4-6-20(7-5-14)17(23)15-8-18-13(3)19-16(15)22/h8,11-12,14H,4-7,9-10H2,1-3H3,(H,18,19,22)/t11-,12+
• InChIKey: PUCFXARLBZQTER-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-2-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]piperidine-1-carbonyl}-2-methyl-3H-pyrimidin-4-one
• Synonyms: 5-({4-[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]-1-piperidinyl}carbonyl)-2-methyl-4(3H)-pyrimidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.057049
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.153338
• LogD (pH = 7.4): -1.3933733
• Log P: -0.9351532
• Molar Refractivity: 90.4028 cm^3
• Polarizability: 35.008343 Å^3
• Polar Surface Area: 74.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.74
• LOG S: -2.32
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 2