N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide

• ChemBase ID: 489611
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c12[nH]c(c(c2cccc1C(=O)NCCc1cc(ncn1)O)C)C
• Canonical SMILES: Oc1ncnc(c1)CCNC(=O)c1cccc2c1[nH]c(c2C)C
• InChI: InChI=1S/C17H18N4O2/c1-10-11(2)21-16-13(10)4-3-5-14(16)17(23)18-7-6-12-8-15(22)20-9-19-12/h3-5,8-9,21H,6-7H2,1-2H3,(H,18,23)(H,19,20,22)
• InChIKey: KFVWOFRQQXUWRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide
• IUPAC Traditional name: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide
• Synonyms: N-[2-(6-hydroxypyrimidin-4-yl)ethyl]-2,3-dimethyl-1H-indole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.732808
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2696433
• LogD (pH = 7.4): 2.2696266
• Log P: 2.2696464
• Molar Refractivity: 89.059 cm^3
• Polarizability: 33.98328 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.38
• LOG S: -1.79
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 4