N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase ID: 838305
• Molecular Formular: C20H24N4O2
• Molecular Mass: 352.43016
• Monoisotopic Mass: 352.18992603
• SMILES: n1c(=O)[nH]c(cc1C(=O)NCc1cc2c(c([nH]c2cc1)C)C)CC(C)C
• Canonical SMILES: CC(Cc1cc(nc(=O)[nH]1)C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C)C
• InChI: InChI=1S/C20H24N4O2/c1-11(2)7-15-9-18(24-20(26)23-15)19(25)21-10-14-5-6-17-16(8-14)12(3)13(4)22-17/h5-6,8-9,11,22H,7,10H2,1-4H3,(H,21,25)(H,23,24,26)
• InChIKey: KSSWHTQOQQPLNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-6-isobutyl-2-oxo-1,2-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.627914
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.9783683
• LogD (pH = 7.4): 2.9761279
• Log P: 2.978397
• Molar Refractivity: 103.4518 cm^3
• Polarizability: 39.64252 Å^3
• Polar Surface Area: 86.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.29
• LOG S: -4.58
• Polar Surface Area: 90.64 Å^2
• Rotatable Bonds: 5