2-amino-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-methylpyrimidine-5-carboxamide

• ChemBase ID: 516855
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: [nH]1c(c(c2c1ccc(c2)CNC(=O)c1c(nc(nc1)N)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1cnc(nc1C)N
• InChI: InChI=1S/C18H21N5O/c1-4-15-10(2)13-7-12(5-6-16(13)23-15)8-20-17(24)14-9-21-18(19)22-11(14)3/h5-7,9,23H,4,8H2,1-3H3,(H,20,24)(H2,19,21,22)
• InChIKey: DACZGWMDRJOKOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-methylpyrimidine-5-carboxamide
• IUPAC Traditional name: 2-amino-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-methylpyrimidine-5-carboxamide
• Synonyms: 2-amino-N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]-4-methylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.088242
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.1619692
• LogD (pH = 7.4): 2.1639962
• Log P: 2.1640222
• Molar Refractivity: 96.3493 cm^3
• Polarizability: 36.279537 Å^3
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.88
• LOG S: -4.02
• Polar Surface Area: 96.69 Å^2
• Rotatable Bonds: 4