N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 862227
• Molecular Formular: C16H17N5O3
• Molecular Mass: 327.33788
• Monoisotopic Mass: 327.13313943
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)NCc1cc2nc(n(c2cc1)C)C
• Canonical SMILES: O=C(c1cn(C)c(=O)[nH]c1=O)NCc1ccc2c(c1)nc(n2C)C
• InChI: InChI=1S/C16H17N5O3/c1-9-18-12-6-10(4-5-13(12)21(9)3)7-17-14(22)11-8-20(2)16(24)19-15(11)23/h4-6,8H,7H2,1-3H3,(H,17,22)(H,19,23,24)
• InChIKey: RFLGATXNAIWQGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,2-dimethyl-1H-1,3-benzodiazol-5-yl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(1,2-dimethyl-1,3-benzodiazol-5-yl)methyl]-1-methyl-2,4-dioxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-[(1,2-dimethyl-1H-benzimidazol-5-yl)methyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.977648
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9293225
• LogD (pH = 7.4): -0.30333978
• Log P: -0.2701663
• Molar Refractivity: 86.5197 cm^3
• Polarizability: 33.730385 Å^3
• Polar Surface Area: 96.33 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: -0.66
• LOG S: -2.33
• Polar Surface Area: 101.78 Å^2
• Rotatable Bonds: 3