N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide

• ChemBase ID: 859323
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)c1cnc(nc1)NC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)c1cnc(nc1)NC)C
• InChI: InChI=1S/C19H23N5O/c1-5-16-12(3)15-7-11(2)6-13(17(15)24-16)8-21-18(25)14-9-22-19(20-4)23-10-14/h6-7,9-10,24H,5,8H2,1-4H3,(H,21,25)(H,20,22,23)
• InChIKey: YKCCMXJPRRHGEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide
• Synonyms: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-(methylamino)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.674183
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.8476813
• LogD (pH = 7.4): 2.8477762
• Log P: 2.8477776
• Molar Refractivity: 102.2924 cm^3
• Polarizability: 38.122955 Å^3
• Polar Surface Area: 82.7 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: 2.78
• LOG S: -4.04
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5