5-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 405657
• Molecular Formular: C18H28N4O3
• Molecular Mass: 348.43992
• Monoisotopic Mass: 348.21614078
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1C)CN1CC(N(C(=O)CC1)CC1CC1)C(C)C
• Canonical SMILES: CC(C1CN(CCC(=O)N1CC1CC1)Cc1c(C)[nH]c(=O)[nH]c1=O)C
• InChI: InChI=1S/C18H28N4O3/c1-11(2)15-10-21(7-6-16(23)22(15)8-13-4-5-13)9-14-12(3)19-18(25)20-17(14)24/h11,13,15H,4-10H2,1-3H3,(H2,19,20,24,25)
• InChIKey: RLMZFVOUWLZMDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(cyclopropylmethyl)-5-oxo-3-(propan-2-yl)-1,4-diazepan-1-yl]methyl}-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-6-methyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-{[4-(cyclopropylmethyl)-3-isopropyl-5-oxo-1,4-diazepan-1-yl]methyl}-6-methyl-2,4(1H,3H)-pyrimidinedione

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2044685
• LogD (pH = 7.4): -0.43185198
• Log P: 0.3257603
• Molar Refractivity: 95.434 cm^3
• Polarizability: 36.63832 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: 2.2
• LOG S: -3.62
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 5