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

• ChemBase ID: 373614
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)N1CC(N(CC2CC2)CCC1)C(C)C)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)Cc1c[nH]c(=O)n(c1=O)C)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)16-12-23(8-4-7-22(16)11-14-5-6-14)17(24)9-15-10-20-19(26)21(3)18(15)25/h10,13-14,16H,4-9,11-12H2,1-3H3,(H,20,26)
• InChIKey: MNWFRVHWWNAYLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.61465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9020452
• LogD (pH = 7.4): -1.7570488
• Log P: 0.23897523
• Molar Refractivity: 99.377 cm^3
• Polarizability: 38.473663 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.37
• LOG S: -3.87
• Polar Surface Area: 78.41 Å^2
• Rotatable Bonds: 5