1-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-indole-6-carboxamide

• ChemBase ID: 423739
• Molecular Formular: C20H22N4O
• Molecular Mass: 334.41488
• Monoisotopic Mass: 334.17936134
• SMILES: c12n(ccc2ccc(c1)C(=O)NCCc1nc2c(c(n1)C)CCC2)C
• Canonical SMILES: O=C(c1ccc2c(c1)n(C)cc2)NCCc1nc(C)c2c(n1)CCC2
• InChI: InChI=1S/C20H22N4O/c1-13-16-4-3-5-17(16)23-19(22-13)8-10-21-20(25)15-7-6-14-9-11-24(2)18(14)12-15/h6-7,9,11-12H,3-5,8,10H2,1-2H3,(H,21,25)
• InChIKey: LDTRESGRZGLVCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)-1H-indole-6-carboxamide
• IUPAC Traditional name: 1-methyl-N-(2-{4-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-2-yl}ethyl)indole-6-carboxamide
• Synonyms: 1-methyl-N-[2-(4-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)ethyl]-1H-indole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.982372
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8772311
• LogD (pH = 7.4): 2.8775659
• Log P: 2.8775702
• Molar Refractivity: 98.5522 cm^3
• Polarizability: 38.024788 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -4.03
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4