N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide

• ChemBase ID: 861661
• Molecular Formular: C20H32N4O3
• Molecular Mass: 376.49308
• Monoisotopic Mass: 376.2474409
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N(CC1(N2CCCCC2)CCCCC1)C
• Canonical SMILES: O=C(N(CC1(CCCCC1)N1CCCCC1)C)Cc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C20H32N4O3/c1-15-16(18(26)22-19(27)21-15)13-17(25)23(2)14-20(9-5-3-6-10-20)24-11-7-4-8-12-24/h3-14H2,1-2H3,(H2,21,22,26,27)
• InChIKey: SJWLDIZFBWVWCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• IUPAC Traditional name: N-methyl-2-(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)-N-{[1-(piperidin-1-yl)cyclohexyl]methyl}acetamide
• Synonyms: N-methyl-2-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-N-{[1-(1-piperidinyl)cyclohexyl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.191398
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3429546
• LogD (pH = 7.4): -1.3035911
• Log P: 0.54589134
• Molar Refractivity: 105.0924 cm^3
• Polarizability: 40.30993 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.6
• LOG S: -4.16
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 5