N-[(2-aminopyrimidin-5-yl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

• ChemBase ID: 348997
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N(Cc1cnc(nc1)N)C
• Canonical SMILES: Nc1ncc(cn1)CN(C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C
• InChI: InChI=1S/C18H21N5O/c1-10-5-6-11(2)15-14(10)12(3)16(22-15)17(24)23(4)9-13-7-20-18(19)21-8-13/h5-8,22H,9H2,1-4H3,(H2,19,20,21)
• InChIKey: AWFBHVJUVUMHOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-aminopyrimidin-5-yl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[(2-aminopyrimidin-5-yl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide
• Synonyms: N-[(2-amino-5-pyrimidinyl)methyl]-N,3,4,7-tetramethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.197558
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4786994
• LogD (pH = 7.4): 2.4810581
• Log P: 2.4810884
• Molar Refractivity: 96.9407 cm^3
• Polarizability: 36.28778 Å^3
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.71
• LOG S: -2.17
• Polar Surface Area: 87.9 Å^2
• Rotatable Bonds: 3