4-({[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]carbamoyl}amino)-N,N-diethyl-3-methylbenzamide

• ChemBase ID: 671693
• Molecular Formular: C18H23N5O4
• Molecular Mass: 373.40632
• Monoisotopic Mass: 373.17500424
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CNC(=O)Nc1c(cc(C(=O)N(CC)CC)cc1)C
• Canonical SMILES: CCN(C(=O)c1ccc(c(c1)C)NC(=O)NCc1c[nH]c(=O)[nH]c1=O)CC
• InChI: InChI=1S/C18H23N5O4/c1-4-23(5-2)16(25)12-6-7-14(11(3)8-12)21-17(26)19-9-13-10-20-18(27)22-15(13)24/h6-8,10H,4-5,9H2,1-3H3,(H2,19,21,26)(H2,20,22,24,27)
• InChIKey: PFWOMCMLNRKATE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]carbamoyl}amino)-N,N-diethyl-3-methylbenzamide
• IUPAC Traditional name: 4-({[(2,4-dioxo-1,3-dihydropyrimidin-5-yl)methyl]carbamoyl}amino)-N,N-diethyl-3-methylbenzamide
• Synonyms: 4-[({[(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]amino}carbonyl)amino]-N,N-diethyl-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.668342
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.40415254
• LogD (pH = 7.4): 0.40187362
• Log P: 0.40418184
• Molar Refractivity: 101.7444 cm^3
• Polarizability: 37.2054 Å^3
• Polar Surface Area: 119.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.92
• LOG S: -2.71
• Polar Surface Area: 127.16 Å^2
• Rotatable Bonds: 6