5-{2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]ethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 392429
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: n1(c(=O)c(c[nH]c1=O)CCN1CC(N(C(=O)CC1)CC1CC1)C(C)C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)CCc1c[nH]c(=O)n(c1=O)C)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)16-12-22(9-7-17(24)23(16)11-14-4-5-14)8-6-15-10-20-19(26)21(3)18(15)25/h10,13-14,16H,4-9,11-12H2,1-3H3,(H,20,26)
• InChIKey: YOWIZMHZVCCZFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{2-[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]ethyl}-3-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]ethyl}-3-methyl-1H-pyrimidine-2,4-dione
• Synonyms: 5-{2-[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]ethyl}-3-methylpyrimidine-2,4(1H,3H)-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.087726
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.9777641
• LogD (pH = 7.4): -0.20678921
• Log P: 0.74910027
• Molar Refractivity: 99.2666 cm^3
• Polarizability: 38.473663 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.13
• LOG S: -3.66
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 6