5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 541613
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CC(=O)N1CCN(C2CCCCC2)CCC1
• Canonical SMILES: O=c1[nH]c(C)c(c(=O)[nH]1)CC(=O)N1CCCN(CC1)C1CCCCC1
• InChI: InChI=1S/C18H28N4O3/c1-13-15(17(24)20-18(25)19-13)12-16(23)22-9-5-8-21(10-11-22)14-6-3-2-4-7-14/h14H,2-12H2,1H3,(H2,19,20,24,25)
• InChIKey: YSHWTEDPZLAVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-[2-(4-cyclohexyl-1,4-diazepan-1-yl)-2-oxoethyl]-6-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.026847
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.1093657
• LogD (pH = 7.4): -1.677368
• Log P: -0.19193722
• Molar Refractivity: 95.9572 cm^3
• Polarizability: 36.63832 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.3
• LOG S: -3.71
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 3